Mrv1909 04202015432D          

 20 22  0  0  0  0            999 V2000
   -0.5649    2.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    2.3904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649    1.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495    1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495    2.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    1.3103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    2.6452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940    1.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891    0.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -0.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -0.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -2.1528    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626    0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938   -2.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -2.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -1.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  8  9  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 12  1  0  0  0  0
 12 17  1  0  0  0  0
 17 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15671

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=C2N=CN(CC3(CC3)OCP(O)(O)=O)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O4P/c11-9-12-3-7-8(14-9)15(5-13-7)4-10(1-2-10)19-6-20(16,17)18/h3,5H,1-2,4,6H2,(H2,11,12,14)(H2,16,17,18)

> <INCHI_KEY>
KDNSSKPZBDNJDF-UHFFFAOYSA-N

> <FORMULA>
C10H14N5O4P

> <MOLECULAR_WEIGHT>
299.227

> <EXACT_MASS>
299.078340949

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3063664319056729

> <JCHEM_AVERAGE_POLARIZABILITY>
26.937860540555313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({1-[(2-amino-9H-purin-9-yl)methyl]cyclopropoxy}methyl)phosphonic acid

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-3.089104611824867

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.904876900345456

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.35055705424887

> <JCHEM_PKA_STRONGEST_BASIC>
3.580198980331224

> <JCHEM_POLAR_SURFACE_AREA>
136.38000000000002

> <JCHEM_REFRACTIVITY>
69.8495

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(argentiooxy)silver

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15671

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Besifovir

> <SYNONYMS>
Besifovir

$$$$