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Tenofovir Alafenamide
Also known as: Schembl16402708
Molecular Formula
C21H29N6O5P
Molecular Weight
476.5  g/mol
InChI Key
LDEKQSIMHVQZJK-LYTUVDLCSA-N

1 2D Structure

Tenofovir Alafenamide

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
propan-2-yl (2S)-2-[[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-phenoxyphosphoryl]amino]propanoate
2.1.2 InChI
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+/m0/s1
2.1.3 InChI Key
LDEKQSIMHVQZJK-LYTUVDLCSA-N
2.1.4 Canonical SMILES
CC(C)OC(=O)C(C)NP(=O)(COC(C)CN1C=NC2=C(N=CN=C21)N)OC3=CC=CC=C3
2.1.5 Isomeric SMILES
C[C@@H](C(=O)OC(C)C)N[P@@](=O)(COC(C)CN1C=NC2=C(N=CN=C21)N)OC3=CC=CC=C3
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Schembl16402708

2.3 Create Date
2013-04-19
3 Chemical and Physical Properties
Molecular Weight 476.5 g/mol
Molecular Formula C21H29N6O5P
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass476.19370504 g/mol
Monoisotopic Mass476.19370504 g/mol
Topological Polar Surface Area144 Ų
Heavy Atom Count33
Formal Charge0
Complexity680
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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