Showing metabocard for Purine (MMDBc0029631)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:35:22 UTC
Update Date2024-04-30 19:39:45 UTC
Metabolite IDMMDBc0029631
Metabolite Identification
Common NamePurine
DescriptionPurine is a member of the chemical class known as Purines and Purine Derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. A purine is a heterocyclic aromatic organic compound, consisting of a pyrimidine ring fused to an imidazole ring. Purines, including substituted purines and their tautomers, are the most widely distributed kind of nitrogen-containing heterocycle in nature. Purines and pyrimidines make up the two groups of nitrogenous bases, including the two groups of nucleotide bases. Two of the four deoxyribonucleotides and two of the four ribonucleotides, the respective building-blocks of DNA and RNA, are purines. Purine is invovled in microbial metabolism in diverse environments.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f91f6e225e0>


  Mrv1652305271900272D          

  9 10  0  0  0  0            999 V2000
    0.1627    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    0.6653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   -0.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -0.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    0.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f91f6e225e0>

HMDB0001366
     RDKit          3D
Purine
 13 14  0  0  0  0  0  0  0  0999 V2000
   -2.3470   -0.5234   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636    0.7739    0.1397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    1.2575    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    0.3874    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868    0.5648    0.0825 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -0.6361   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -1.5504   -0.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286   -0.9443   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -1.3727   -0.2165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -0.8542   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    2.2982    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    1.4702    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257   -0.8709   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  8  4  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007f91f6e225e0>


  Mrv1652305271900272D          

  9 10  0  0  0  0            999 V2000
    0.1627    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    0.6653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   -0.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520   -0.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    0.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2703   -0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029631

> <DATABASE_NAME>
MIME

> <SMILES>
N1C=NC2=C1C=NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)

> <INCHI_KEY>
KDCGOANMDULRCW-UHFFFAOYSA-N

> <FORMULA>
C5H4N4

> <MOLECULAR_WEIGHT>
120.1121

> <EXACT_MASS>
120.043596148

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.89537647246423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7H-purine

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-0.33900180666666646

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.310986074202647

> <JCHEM_PKA_STRONGEST_BASIC>
2.7601684440882974

> <JCHEM_POLAR_SURFACE_AREA>
54.46

> <JCHEM_REFRACTIVITY>
33.2056

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
purine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f91f6e225e0>

HMDB0001366
     RDKit          3D
Purine
 13 14  0  0  0  0  0  0  0  0999 V2000
   -2.3470   -0.5234   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636    0.7739    0.1397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    1.2575    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    0.3874    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868    0.5648    0.0825 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -0.6361   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -1.5504   -0.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286   -0.9443   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -1.3727   -0.2165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -0.8542   -0.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    2.2982    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    1.4702    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257   -0.8709   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  1  1  0
  8  4  1  0
  1 10  1  0
  3 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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PDB for #<Metabolite:0x00007f91f6e225e0>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       0.304   0.766   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.304  -0.766   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.770   1.242   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.030   1.539   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.764  -1.248   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      -1.030  -1.532   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.668   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.365   0.766   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.371  -0.766   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    7                                                       
CONECT    6    2    9                                                       
CONECT    7    3    5                                                       
CONECT    8    4    9                                                       
CONECT    9    6    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END
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3D PDB for #<Metabolite:0x00007f91f6e225e0>

COMPND    HMDB0001366
HETATM    1  C1  UNL     1      -2.347  -0.523  -0.071  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.064   0.774   0.140  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.813   1.257   0.211  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.250   0.387   0.062  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.587   0.565   0.082  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.151  -0.636  -0.118  1.00  0.00           C  
HETATM    7  N3  UNL     1       1.176  -1.550  -0.261  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.029  -0.944  -0.154  1.00  0.00           C  
HETATM    9  N4  UNL     1      -1.306  -1.373  -0.217  1.00  0.00           N  
HETATM   10  H1  UNL     1      -3.365  -0.854  -0.119  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.573   2.298   0.380  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.107   1.470   0.227  1.00  0.00           H  
HETATM   13  H4  UNL     1       3.226  -0.871  -0.163  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3
CONECT    3    4    4   11
CONECT    4    5    8
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8
CONECT    8    9    9
END
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SMILES for #<Metabolite:0x00007f91f6e225e0>

N1C=NC2=C1C=NC=N2
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INCHI for #<Metabolite:0x00007f91f6e225e0>

InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
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Synonyms
ValueSource
Purine baseChEBI
1H-PurineHMDB
6H-imidazo[4,5-D]PyrimidineHMDB
7-MethyltheophyllineHMDB
7H-imidazo(4,5-D)PyrimidineHMDB
7H-PurineHMDB
9H-PurineHMDB
beta-PurineHMDB
CaffedrineHMDB
CaffeinHMDB
CafipelHMDB
CoffeineHMDB
DasinHMDB
DexitacHMDB
DiurexHMDB
DurvitanHMDB
imidazo(4,5-D)PyrimidineHMDB
IsopurineHMDB
KoffeinHMDB
MateinaHMDB
MethyltheobromineHMDB
PhensalHMDB
Propoxyphene compound 65HMDB
{6h-imidazo[4,5-D]pyrimidine}HMDB
{7h-imidazo[4,} 5-D]pyrimidineHMDB
{Imidazo[4,5-D]pyrimidine}HMDB
Molecular FormulaC5H4N4
Average Mass120.1121
Monoisotopic Mass120.043596148
IUPAC Name7H-purine
Traditional Namepurine
CAS Registry Number120-73-0
SMILES
N1C=NC2=C1C=NC=N2
InChI Identifier
InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
InChI KeyKDCGOANMDULRCW-UHFFFAOYSA-N