Mrv1718006241812292D          

 20 20  0  0  0  0            999 V2000
   -0.7722   -0.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847    0.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    0.9671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1047    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    1.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    0.0110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    1.4087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -1.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7987    0.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711   -1.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566   -1.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0577   -1.5398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0577   -2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987   -1.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -0.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017   -1.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140    1.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
 10  1  1  0  0  0  0
  3  2  2  0  0  0  0
  7  2  1  0  0  0  0
  4  2  1  0  0  0  0
  8  3  1  0  0  0  0
  5  4  2  0  0  0  0
 12  6  1  0  0  0  0
 14  7  1  0  0  0  0
  9  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 15 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  6  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002740

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N5O4P.H2O/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);1H2/t6-;/m1./s1

> <INCHI_KEY>
PINIEAOMWQJGBW-FYZOBXCZSA-N

> <FORMULA>
C9H16N5O5P

> <MOLECULAR_WEIGHT>
305.231

> <EXACT_MASS>
305.088905633

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
26.153371312165554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-3.4393994481442456

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.905167029353837

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3503658045649924

> <JCHEM_PKA_STRONGEST_BASIC>
3.7449691065560735

> <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>
tenofovir monohydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002740

> <NAME>
Tenofovir hydrate

> <DRUG_DRUGBANK_ID>
DB14126

> <DRUG_NAME>
Tenofovir

> <CAS_NUMBER>
206184-49-8

> <UNII>
99YXE507IL

$$$$