Mrv0541 05301214432D
29 30 0 0 0 0 999 V2000
-0.6548 1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7604 -0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6110 -1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7743 2.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 -1.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 2.2902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9897 1.8053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9097 1.0206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5450 -0.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3957 0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8806 -0.2280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4248 0.3532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1261 -2.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 3.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0300 -1.6491 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.7312 1.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1828 0.9140 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.1218 2.0791 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.0177 0.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9171 2.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4270 0.9785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3874 1.5082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7347 1.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9566 2.0180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5697 1.4660 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.1720 1.7631 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.5872 2.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1187 2.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0949 1.1497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 2 2 0 0 0 0
5 3 1 0 0 0 0
6 1 1 0 0 0 0
7 4 1 1 0 0 0
7 6 1 0 0 0 0
8 1 1 0 0 0 0
9 5 1 0 0 0 0
11 9 2 0 0 0 0
11 10 1 0 0 0 0
12 2 1 0 0 0 0
8 12 1 1 0 0 0
12 10 1 0 0 0 0
13 3 1 0 0 0 0
6 14 1 1 0 0 0
15 9 1 0 0 0 0
16 10 2 0 0 0 0
22 4 1 0 0 0 0
23 7 1 0 0 0 0
23 8 1 0 0 0 0
25 17 1 0 0 0 0
25 18 1 0 0 0 0
25 19 2 0 0 0 0
25 24 1 0 0 0 0
26 20 1 0 0 0 0
26 21 2 0 0 0 0
26 22 1 0 0 0 0
26 24 1 0 0 0 0
6 27 1 6 0 0 0
7 28 1 6 0 0 0
8 29 1 6 0 0 0
M CHG 3 15 -1 17 -1 18 -1
M END
> <DATABASE_ID>
MMDBc0030153
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(O)C[C@]([H])(O[C@@]1([H])COP(O)(=O)OP([O-])([O-])=O)N1C=C(CO)C([O-])=NC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O12P2/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(23-8)4-22-26(20,21)24-25(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,20,21)(H,11,15,16)(H2,17,18,19)/p-3/t6-,7-,8-/m0/s1
> <INCHI_KEY>
JEXKSGKPLHRGPO-FXQIFTODSA-K
> <FORMULA>
C10H13N2O12P2
> <MOLECULAR_WEIGHT>
415.1639
> <EXACT_MASS>
414.994371914
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
32.32600823873452
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2S,4S,5S)-4-hydroxy-5-({[hydroxy(phosphonatooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-5-(hydroxymethyl)-2-oxo-1,2-dihydropyrimidin-4-olate
> <ALOGPS_LOGP>
-1.67
> <JCHEM_LOGP>
-2.5776884519999994
> <ALOGPS_LOGS>
-1.28
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.19035267379113
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.771747080386624
> <JCHEM_PKA_STRONGEST_BASIC>
-2.832648455061717
> <JCHEM_POLAR_SURFACE_AREA>
224.36999999999995
> <JCHEM_REFRACTIVITY>
87.56109999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.47e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S,4S,5S)-4-hydroxy-5-({[hydroxy(phosphonatooxy)phosphoryl]oxy}methyl)oxolan-2-yl]-5-(hydroxymethyl)-2-oxopyrimidin-4-olate
> <JCHEM_VEBER_RULE>
0
$$$$