Mrv0541 02241201472D          

 32 34  0  0  1  0            999 V2000
   13.4695   -4.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8821   -4.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6445   -4.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4695   -5.6504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2320   -4.9358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6445   -5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0216   -3.6083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7753   -3.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6891   -4.7643    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   12.2320   -3.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4898   -3.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2320   -6.3648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3022   -5.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1091   -5.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2159   -6.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9696   -6.4724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5216   -5.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1411   -7.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3421   -5.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6777   -6.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4982   -6.7855    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.4120   -7.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5844   -5.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3187   -6.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6542   -7.6254    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.4079   -7.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9898   -8.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9006   -7.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8102   -8.4653    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.7240   -9.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8965   -7.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6308   -8.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  2  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 11  8  2  0  0  0  0
 12  6  1  0  0  0  0
  9 13  1  6  0  0  0
 15 13  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
 16 18  1  1  0  0  0
 19 17  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 20 21  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 24 25  1  0  0  0  0
 30 29  2  0  0  0  0
 31 29  1  0  0  0  0
 32 29  1  0  0  0  0
 27 29  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00211

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C1C[C@H](O)C(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/t3-,4?,5?/m0/s1

> <INCHI_KEY>
BUZOGVVQWCXXDP-KLFYCJEISA-N

> <FORMULA>
C10H16N5O14P3

> <MOLECULAR_WEIGHT>
523.1804

> <EXACT_MASS>
522.990659781

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
39.750756351350766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(3S)-5-(2-amino-6,8-dioxo-6,7,8,9-tetrahydro-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-4.545055855050448

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.340427720341765

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9935732315783339

> <JCHEM_PKA_STRONGEST_BASIC>
2.5860690099453763

> <JCHEM_POLAR_SURFACE_AREA>
289.09999999999997

> <JCHEM_REFRACTIVITY>
105.31209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(3S)-5-(2-amino-6,8-dioxo-3,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00211

> <GENERIC_NAME>
8-Oxo-dGTP

> <SYNONYMS>
2'-deoxy-7,8-dihydro-8-oxo-Guanosine 5'-(tetrahydrogen triphosphate); 8-Hydroxy-2'-deoxyguanosine 5'-triphosphate; 8-Oxo-2'-deoxyguanosine 5'-triphosphate; 8-Oxo-7,8-dihydro-2'-deoxyguanosine 5'-triphosphate; 8-Oxo-deoxyguanosine triphosphate; 8-Oxo-dGTP

$$$$