Find Drugs in Development News & Deals for Tenofovir Alafenamide

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Chemistry

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

Tenofovir Alafenamide
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

API Reference Price

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07-Jan-2021
21-Aug-2024
KGS
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Quantity (KGS) & Unit rate (USD/KGS) over time

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