464205
  Mrv0541 02231214352D          

 19 20  0  0  1  0            999 V2000
    6.2432   -2.1865    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795   -1.2321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4994   -2.9706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273   -1.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4590   -2.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.8204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232   -0.4479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1159   -0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9868   -1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1 17  1  0  0  0  0
 11  2  1  1  0  0  0
  2 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 13  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00300

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](CN1C=NC2=C1N=CN=C2N)OCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1

> <INCHI_KEY>
InChIKey=SGOIRFVFHAKUTI-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
25.54019716118723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
287.078340473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H14N5O4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)phosphonic acid

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-3.656297687793935

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
287.2123

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.905973811236994

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3533237119111554

> <JCHEM_PKA_STRONGEST_BASIC>
5.123811764568992

> <JCHEM_POLAR_SURFACE_AREA>
136.38

> <JCHEM_REFRACTIVITY>
67.535

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy}methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00300

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tenofovir

> <BRANDS>
Viread

> <SALTS>
Tenofovir Disoproxil Fumarate

$$$$