Mrv1909 11061921152D          

 29 31  0  0  0  0            999 V2000
   -0.5109    2.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    1.9922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    0.7547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    1.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    0.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    0.1273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7580   -0.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -1.2075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0274   -0.9525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6949   -1.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276   -0.1275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6949    0.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -1.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -3.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -2.4047    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -1.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -1.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -3.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -2.4047    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -1.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -1.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    0.7547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109    3.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    2.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27  1  2  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2 25  1  0  0  0  0
 25  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5 28  1  0  0  0  0
 28  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 15 17  1  0  0  0  0
 17 16  2  0  0  0  0
 17 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 20  2  0  0  0  0
 21 23  1  0  0  0  0
 21 22  1  0  0  0  0
 24 15  1  0  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01960

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CN([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
QQODJOAVWUWVHJ-KQYNXXCUSA-N

> <FORMULA>
C11H19N5O11P2

> <MOLECULAR_WEIGHT>
459.243

> <EXACT_MASS>
459.055629499

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.695597760758275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2-imino-7-methyl-3,7,8,9-tetrahydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-3.051052978412478

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1880775126457848

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7708760019005425

> <JCHEM_PKA_STRONGEST_BASIC>
20.598665353342252

> <JCHEM_POLAR_SURFACE_AREA>
237.92999999999995

> <JCHEM_REFRACTIVITY>
111.94839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01960

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02090; EXPT02143

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-methyl-7,8-dihydroguanosine-5'-diphosphate

$$$$