Showing metabocard for 2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine (MMDBc0029841)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:43:50 UTC
Update Date2022-08-31 17:19:17 UTC
Metabolite IDMMDBc0029841
Metabolite Identification
Common Name2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine
Description2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine is involved in folate biosynthesis. 2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine is created from 2,5-Diaminopyrimidine nucleoside triphosphate by GTP cyclohydrolase I [EC:3.5.4.16]. 2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine can be converted into 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9251b061d0>


  Mrv0541 02231220522D          

 31 31  0  0  0  0            999 V2000
   16.0672   -9.9371    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3527  -11.1747    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.6382  -12.4121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.0672   -9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0672   -7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2106   -7.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7817   -6.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0672  -10.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2422   -9.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8922   -9.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6382  -11.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7652  -11.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6396   -2.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9402  -10.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6382  -13.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132  -12.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4632  -12.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2106   -5.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6396   -5.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3540   -4.1621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2106   -3.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0685   -5.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7817   -7.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4961   -7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7817   -8.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4961   -6.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2106   -6.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9251   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9251   -4.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3540   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6396   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 25  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 26  2  0  0  0  0
 13 31  2  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 28  1  0  0  0  0
 19 30  1  0  0  0  0
 20 30  2  0  0  0  0
 20 31  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9251b061d0>

HMDB0006823
     RDKit          3D
2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyr...
 49 49  0  0  0  0  0  0  0  0999 V2000
   -6.1627   -3.0943    1.4519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2835   -1.8404    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4766   -1.2345    0.6175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202   -0.0581   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7530    0.4966   -0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5209    0.5873   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6482    1.8443   -1.2199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951   -0.0277   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.5955   -0.9079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -0.0004   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    0.8289   -1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    1.8769   -1.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    0.4177   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   -0.7898   -0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    1.4749   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    1.4837    0.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.0906   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    2.0578    0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    1.7069    0.5204 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8933    2.9299    0.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    1.0914   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    0.4742    1.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -0.5108    1.2731 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0299   -1.6725    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439    0.4003    0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478   -1.1825    2.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789   -1.7878    2.2586 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.1354   -3.0112    3.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8923   -0.5363    2.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943   -2.2444    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -1.2062    0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8360   -3.3010    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4487   -3.8110    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1680    2.6429   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028    1.9116   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011    1.5066   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.1408    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747   -1.0225   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    0.4166   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638   -1.5082   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    2.4689   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078    2.2992    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    0.1213    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    1.0176   -1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    1.7786   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462   -0.0854   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5408    0.2590    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2424   -3.0499    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -1.6638    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
  8 31  1  0
 31  2  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 21 45  1  0
 25 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9251b061d0>


  Mrv0541 02231220522D          

 31 31  0  0  0  0            999 V2000
   16.0672   -9.9371    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.3527  -11.1747    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.6382  -12.4121    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.0672   -9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0672   -7.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2106   -7.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7817   -6.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0672  -10.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2422   -9.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8922   -9.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6382  -11.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7652  -11.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6396   -2.9246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9402  -10.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6382  -13.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132  -12.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4632  -12.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2106   -5.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6396   -5.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3540   -4.1621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2106   -3.7496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0685   -5.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7817   -7.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4961   -7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7817   -8.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4961   -6.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2106   -6.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9251   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9251   -4.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3540   -4.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6396   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  2  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 25  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 26  2  0  0  0  0
 13 31  2  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 28  1  0  0  0  0
 19 30  1  0  0  0  0
 20 30  2  0  0  0  0
 20 31  1  0  0  0  0
 21 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029841

> <DATABASE_NAME>
MIME

> <SMILES>
NC1=NC(=O)C(N)=C(NCC(=O)C(O)C(O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N5O14P3/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-26-30(22,23)28-31(24,25)27-29(19,20)21/h4,6,16-17H,1-2,10H2,(H,22,23)(H,24,25)(H2,19,20,21)(H4,11,12,13,14,18)

> <INCHI_KEY>
ZJYBJXKSWQPKFW-UHFFFAOYSA-N

> <FORMULA>
C9H18N5O14P3

> <MOLECULAR_WEIGHT>
513.1856

> <EXACT_MASS>
513.006309845

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
38.93567151573804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[({5-[(2,5-diamino-6-oxo-3,6-dihydropyrimidin-4-yl)amino]-2,3-dihydroxy-4-oxopentyl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-6.249174775296611

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.511092606182675

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8923948693349621

> <JCHEM_PKA_STRONGEST_BASIC>
3.7247947764077143

> <JCHEM_POLAR_SURFACE_AREA>
322.87999999999994

> <JCHEM_REFRACTIVITY>
105.24069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[({5-[(2,5-diamino-6-oxo-3H-pyrimidin-4-yl)amino]-2,3-dihydroxy-4-oxopentyl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9251b061d0>

HMDB0006823
     RDKit          3D
2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyr...
 49 49  0  0  0  0  0  0  0  0999 V2000
   -6.1627   -3.0943    1.4519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2835   -1.8404    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4766   -1.2345    0.6175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6202   -0.0581   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7530    0.4966   -0.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5209    0.5873   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6482    1.8443   -1.2199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2951   -0.0277   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.5955   -0.9079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150   -0.0004   -0.7763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677    0.8289   -1.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0566    1.8769   -1.9362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434    0.4177   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427   -0.7898   -0.7434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    1.4749   -0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1015    1.4837    0.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.0906   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    2.0578    0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    1.7069    0.5204 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.8933    2.9299    0.9615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763    1.0914   -0.9261 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2360    0.4742    1.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -0.5108    1.2731 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0299   -1.6725    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6439    0.4003    0.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2478   -1.1825    2.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789   -1.7878    2.2586 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.1354   -3.0112    3.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8923   -0.5363    2.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943   -2.2444    0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2147   -1.2062    0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8360   -3.3010    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4487   -3.8110    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1680    2.6429   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2028    1.9116   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011    1.5066   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6439   -0.1408    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747   -1.0225   -1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    0.4166   -2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638   -1.5082   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    2.4689   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078    2.2992    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452    0.1213    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    1.0176   -1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    1.7786   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462   -0.0854   -0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5408    0.2590    2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2424   -3.0499    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -1.6638    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
  8 31  1  0
 31  2  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  7 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 21 45  1  0
 25 46  1  0
 29 47  1  0
 30 48  1  0
 31 49  1  0
M  END
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PDB for #<Metabolite:0x00007f9251b061d0>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  P   UNK     0      29.992 -18.549   0.000  0.00  0.00           P+0
HETATM    2  P   UNK     0      28.658 -20.859   0.000  0.00  0.00           P+0
HETATM    3  P   UNK     0      27.325 -23.169   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      29.992 -17.009   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      29.992 -13.929   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      33.993 -14.699   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      31.326 -11.619   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      29.992 -20.089   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      28.452 -18.549   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      31.532 -18.549   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      27.325 -21.629   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      29.428 -22.193   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      36.661  -5.459   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      27.888 -19.526   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      27.325 -24.709   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      25.785 -23.169   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      28.865 -23.169   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      33.993 -10.079   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      36.661 -10.079   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      37.994  -7.769   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      33.993  -6.999   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      39.328 -10.079   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      31.326 -14.699   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      32.659 -13.929   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.326 -16.239   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.659 -12.389   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.993 -11.619   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      35.327  -9.309   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.327  -7.769   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.994  -9.309   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.661  -6.999   0.000  0.00  0.00           C+0
CONECT    1    4    8    9   10                                             
CONECT    2    8   11   12   14                                             
CONECT    3   11   15   16   17                                             
CONECT    4    1   25                                                       
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   26                                                            
CONECT    8    1    2                                                       
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11    2    3                                                       
CONECT   12    2                                                            
CONECT   13   31                                                            
CONECT   14    2                                                            
CONECT   15    3                                                            
CONECT   16    3                                                            
CONECT   17    3                                                            
CONECT   18   27   28                                                       
CONECT   19   28   30                                                       
CONECT   20   30   31                                                       
CONECT   21   29                                                            
CONECT   22   30                                                            
CONECT   23    5   24   25                                                  
CONECT   24    6   23   26                                                  
CONECT   25    4   23                                                       
CONECT   26    7   24   27                                                  
CONECT   27   18   26                                                       
CONECT   28   18   19   29                                                  
CONECT   29   21   28   31                                                  
CONECT   30   19   20   22                                                  
CONECT   31   13   20   29                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   62    0
END
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3D PDB for #<Metabolite:0x00007f9251b061d0>

COMPND    HMDB0006823
HETATM    1  N1  UNL     1      -6.163  -3.094   1.452  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.284  -1.840   0.773  1.00  0.00           C  
HETATM    3  N2  UNL     1      -7.477  -1.235   0.617  1.00  0.00           N  
HETATM    4  C2  UNL     1      -7.620  -0.058  -0.015  1.00  0.00           C  
HETATM    5  O1  UNL     1      -8.753   0.497  -0.151  1.00  0.00           O  
HETATM    6  C3  UNL     1      -6.521   0.587  -0.540  1.00  0.00           C  
HETATM    7  N3  UNL     1      -6.648   1.844  -1.220  1.00  0.00           N  
HETATM    8  C4  UNL     1      -5.295  -0.028  -0.385  1.00  0.00           C  
HETATM    9  N4  UNL     1      -4.130   0.596  -0.908  1.00  0.00           N  
HETATM   10  C5  UNL     1      -2.815  -0.000  -0.776  1.00  0.00           C  
HETATM   11  C6  UNL     1      -1.768   0.829  -1.397  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.057   1.877  -1.936  1.00  0.00           O  
HETATM   13  C7  UNL     1      -0.343   0.418  -1.385  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.143  -0.790  -0.743  1.00  0.00           O  
HETATM   15  C8  UNL     1       0.425   1.475  -0.613  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.101   1.484   0.695  1.00  0.00           O  
HETATM   17  C9  UNL     1       1.884   1.091  -0.485  1.00  0.00           C  
HETATM   18  O5  UNL     1       2.488   2.058   0.318  1.00  0.00           O  
HETATM   19  P1  UNL     1       4.148   1.707   0.520  1.00  0.00           P  
HETATM   20  O6  UNL     1       4.893   2.930   0.962  1.00  0.00           O  
HETATM   21  O7  UNL     1       4.776   1.091  -0.926  1.00  0.00           O  
HETATM   22  O8  UNL     1       4.236   0.474   1.676  1.00  0.00           O  
HETATM   23  P2  UNL     1       5.550  -0.511   1.273  1.00  0.00           P  
HETATM   24  O9  UNL     1       5.030  -1.672   0.432  1.00  0.00           O  
HETATM   25  O10 UNL     1       6.644   0.400   0.384  1.00  0.00           O  
HETATM   26  O11 UNL     1       6.248  -1.183   2.659  1.00  0.00           O  
HETATM   27  P3  UNL     1       7.779  -1.788   2.259  1.00  0.00           P  
HETATM   28  O12 UNL     1       8.135  -3.011   3.051  1.00  0.00           O  
HETATM   29  O13 UNL     1       8.892  -0.536   2.487  1.00  0.00           O  
HETATM   30  O14 UNL     1       7.794  -2.244   0.612  1.00  0.00           O  
HETATM   31  N5  UNL     1      -5.215  -1.206   0.258  1.00  0.00           N  
HETATM   32  H1  UNL     1      -6.836  -3.301   2.221  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.449  -3.811   1.228  1.00  0.00           H  
HETATM   34  H3  UNL     1      -7.168   2.643  -0.771  1.00  0.00           H  
HETATM   35  H4  UNL     1      -6.203   1.912  -2.164  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.201   1.507  -1.404  1.00  0.00           H  
HETATM   37  H6  UNL     1      -2.644  -0.141   0.329  1.00  0.00           H  
HETATM   38  H7  UNL     1      -2.775  -1.023  -1.209  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.081   0.417  -2.423  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.564  -1.508  -1.255  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.365   2.469  -1.065  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.208   2.299   1.163  1.00  0.00           H  
HETATM   43  H12 UNL     1       1.945   0.121   0.075  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.390   1.018  -1.454  1.00  0.00           H  
HETATM   45  H14 UNL     1       4.797   1.779  -1.614  1.00  0.00           H  
HETATM   46  H15 UNL     1       6.946  -0.085  -0.442  1.00  0.00           H  
HETATM   47  H16 UNL     1       8.541   0.259   2.011  1.00  0.00           H  
HETATM   48  H17 UNL     1       7.242  -3.050   0.481  1.00  0.00           H  
HETATM   49  H18 UNL     1      -4.267  -1.664   0.369  1.00  0.00           H  
CONECT    1    2   32   33
CONECT    2    3    3   31
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8    8
CONECT    7   34   35
CONECT    8    9   31
CONECT    9   10   36
CONECT   10   11   37   38
CONECT   11   12   12   13
CONECT   13   14   15   39
CONECT   14   40
CONECT   15   16   17   41
CONECT   16   42
CONECT   17   18   43   44
CONECT   18   19
CONECT   19   20   20   21   22
CONECT   21   45
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   46
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   47
CONECT   30   48
CONECT   31   49
END
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SMILES for #<Metabolite:0x00007f9251b061d0>

NC1=NC(=O)C(N)=C(NCC(=O)C(O)C(O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1
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INCHI for #<Metabolite:0x00007f9251b061d0>

InChI=1S/C9H18N5O14P3/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-26-30(22,23)28-31(24,25)27-29(19,20)21/h4,6,16-17H,1-2,10H2,(H,22,23)(H,24,25)(H2,19,20,21)(H4,11,12,13,14,18)
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SynonymsNot Available
Molecular FormulaC9H18N5O14P3
Average Mass513.1856
Monoisotopic Mass513.006309845
IUPAC Name[({[({5-[(2,5-diamino-6-oxo-3,6-dihydropyrimidin-4-yl)amino]-2,3-dihydroxy-4-oxopentyl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
Traditional Name[({5-[(2,5-diamino-6-oxo-3H-pyrimidin-4-yl)amino]-2,3-dihydroxy-4-oxopentyl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
NC1=NC(=O)C(N)=C(NCC(=O)C(O)C(O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1
InChI Identifier
InChI=1S/C9H18N5O14P3/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-26-30(22,23)28-31(24,25)27-29(19,20)21/h4,6,16-17H,1-2,10H2,(H,22,23)(H,24,25)(H2,19,20,21)(H4,11,12,13,14,18)
InChI KeyZJYBJXKSWQPKFW-UHFFFAOYSA-N