Mrv0541 02231216532D          

 33 35  0  0  1  0            999 V2000
   -1.8029   -3.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -3.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347   -3.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -3.2753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -3.3616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5898   -2.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435   -3.0840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0580   -2.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7725   -3.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869   -2.6715    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.0744   -1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -3.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -2.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159   -2.6715    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.3284   -1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5034   -3.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6303   -3.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3448   -2.6715    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593   -2.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323   -1.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7573   -3.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -3.9045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8704   -4.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -4.0760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1148   -4.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1952   -2.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021   -2.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -2.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -1.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -1.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373   -0.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -1.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  1  0  0  0
  4 26  1  0  0  0  0
 26 27  2  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03358

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H,25,26)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7+,10+/m0/s1

> <INCHI_KEY>
InChIKey=BUJQMJUTTBGELS-FCIPNVEPSA-N

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
41.974041480724686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
539.021959909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H20N5O14P3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2S,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-6,7,8,9-tetrahydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-3.8916245749858698

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MASS>
539.2229

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.498928365811114

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8945200358670875

> <JCHEM_PKA_STRONGEST_BASIC>
4.275138560510123

> <JCHEM_POLAR_SURFACE_AREA>
283.46999999999997

> <JCHEM_REFRACTIVITY>
112.00679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2S,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03358

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7n-Methyl-8-Hydroguanosine-5'-Triphosphate

$$$$