Mrv1572011081516192D          

 33 35  0  0  0  0            999 V2000
   -0.7739   -0.2040    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5138    0.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -0.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -1.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -2.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    1.9731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    0.4507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    1.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -0.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    2.9681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    1.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -0.6207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0340   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2522    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -1.7349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3387    0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7555   -0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805   -0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887    0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2522   -1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549   -2.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  4  2  0  0  0  0
  1 11  1  6  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  5 23  1  0  0  0  0
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  7 13  1  0  0  0  0
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  9 20  1  0  0  0  0
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 10 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  1  0  0  0
 21 23  1  0  0  0  0
 21 27  1  1  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09299

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)CN1C=NC2=C(N)N=CN=C12)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N6O5P/c1-14(2)31-21(28)16(4)26-33(29,32-17-8-6-5-7-9-17)13-30-15(3)10-27-12-25-18-19(22)23-11-24-20(18)27/h5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24)/t15-,16+,33+/m1/s1

> <INCHI_KEY>
LDEKQSIMHVQZJK-CAQYMETFSA-N

> <FORMULA>
C21H29N6O5P

> <MOLECULAR_WEIGHT>
476.474

> <EXACT_MASS>
476.193705056

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.88141948721294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl (2S)-2-{[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]amino}propanoate

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.8753681766666679

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.575360311512963

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.360604026011199

> <JCHEM_PKA_STRONGEST_BASIC>
5.124222106565568

> <JCHEM_POLAR_SURFACE_AREA>
143.48000000000002

> <JCHEM_REFRACTIVITY>
122.74200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl (2S)-2-{[(S)-{[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy}methyl(phenoxy)phosphoryl]amino}propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09299

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tenofovir alafenamide

> <SYNONYMS>
Tenofovir alafenamide

> <PRODUCTS>
Biktarvy; Descovy; Genvoya; Odefsey; Symtuza; Vemlidy

> <SALTS>
Tenofovir alafenamide fumarate

$$$$