Mrv1909 01032021082D          

 20 22  0  0  0  0            999 V2000
   -0.8884    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6029    1.6799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885    0.4424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    1.9348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    0.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -0.1848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3805   -0.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654   -1.5197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6104   -2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -2.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3175   -1.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    0.4424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    2.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205    1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  2  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 17  1  0  0  0  0
 17  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02502

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=C(O)N2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H,12,19)(H3,11,13,14,18)/t3-,4+,5+/m0/s1

> <INCHI_KEY>
HCAJQHYUCKICQH-VPENINKCSA-N

> <FORMULA>
C10H13N5O5

> <MOLECULAR_WEIGHT>
283.2407

> <EXACT_MASS>
283.091668551

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0007907670129538959

> <JCHEM_AVERAGE_POLARIZABILITY>
25.839164033210256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-8-hydroxy-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

> <JCHEM_LOGP>
-1.4248954496666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.763000610104056

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.102651788341628

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6868671655483527

> <JCHEM_POLAR_SURFACE_AREA>
155.21999999999997

> <JCHEM_REFRACTIVITY>
64.56459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02502

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00333

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-hydroxy-2'-deoxyguanosine

> <SYNONYMS>
8-Hydroxydeoxyguanosine; 8-OHdG; 8-Oxo-7,8-dihydro-2'-deoxyguanosine; 8-Oxo-dG; 8-Oxoguanosine

$$$$