Mrv0541 02241201492D          

 24 26  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
  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
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00050

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4?,5?/m0/s1

> <INCHI_KEY>
AQIVLFLYHYFRKU-KLFYCJEISA-N

> <FORMULA>
C10H14N5O8P

> <MOLECULAR_WEIGHT>
363.2206

> <EXACT_MASS>
363.057998961

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
30.657131487553443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <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}phosphonic acid

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-3.5766463929517296

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.235017332411092

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.284118870061798

> <JCHEM_PKA_STRONGEST_BASIC>
2.5860690099456285

> <JCHEM_POLAR_SURFACE_AREA>
196.03999999999996

> <JCHEM_REFRACTIVITY>
83.5663

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S)-5-(2-amino-6,8-dioxo-3,7-dihydropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00050

> <GENERIC_NAME>
8-Oxo-dGMP

> <SYNONYMS>
8-Oxo-7,8-dihydro-2'-deoxyguanosine 5'-triphosphate; 8OG

$$$$