Mrv1909 02122003332D          

 27 29  0  0  0  0            999 V2000
    1.9860    0.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180   -0.7909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2005    0.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -1.5612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2422   -0.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    1.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794    0.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9897    2.0747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -1.5612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1558   -2.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776   -0.7796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4794    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    0.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -2.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416   -0.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340    1.8179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757    3.0488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -2.2295    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8306   -0.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -2.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606   -3.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4568   -1.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -0.6589    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693   -0.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -1.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538    0.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  6  0  0  0
 12 16  1  1  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01812

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
WHTCPDAXWFLDIH-KQYNXXCUSA-N

> <FORMULA>
C10H15N5O10P2

> <MOLECULAR_WEIGHT>
427.2011

> <EXACT_MASS>
427.029414749

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7879701325190082

> <JCHEM_AVERAGE_POLARIZABILITY>
34.284901391907525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-5.234281901496425

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.7101227425799839

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.400512508344894

> <JCHEM_PKA_STRONGEST_BASIC>
4.859416535111156

> <JCHEM_POLAR_SURFACE_AREA>
232.59999999999994

> <JCHEM_REFRACTIVITY>
84.94139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adenosine 3',5'-diphosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01812

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00370

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine 3',5'-diphosphate

> <SYNONYMS>
3'-Phosphoadenosine 5'-phosphate; 3',5'-ADP; Adenosine 3'-phosphate-5'-phosphate; Adenosine 3',5'-bismonophosphate; Phosphoadenosine phosphate

$$$$