Tenofovir alafenamide

C21H29N6O5PCAS 379270-37-8476.47 g/mol

Open in Covalent MOL file
OONHPOONNNH2NNO
EsterEtherPrimary amine

Properties

Molecular formula
C21H29N6O5P
Molar mass
476.47 g/mol
Exact mass
476.1937 Da
logP
2.97Crippen estimate
Polar surface area
143.5 Ų
H-bond donors / acceptors
2 / 9
Rotatable bonds
11
Stereocentres
S, S, Rin SMILES atom order

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
379270-37-8
SMILES
CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
InChIKey
LDEKQSIMHVQZJK-CAQYMETFSA-N
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+/m1/s1

Weigh it out

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Names and synonyms

4 names
  • L-Alanine, N-[(S)-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]phenoxyphosphinyl]-, 1-methylethyl ester
  • GS 7340
  • 4: PN: WO2016077321 SEQID: 4 claimed sequence
  • Vemlidy

Work with Tenofovir alafenamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Tenofovir alafenamide fumarate1392275-56-7Salt

Similar compounds

Phenyl hydrogen ((R)-1-(6-amino-9H-purin-9-YL)propan-2-yloxy)methylphosphonate379270-35-662 % similar Tenofovir disoproxil201341-05-155 % similar (S)-Tenofovir147127-19-352 % similar Tenofovir147127-20-652 % similar Phosphonic acid, P-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, hydrate (1:1)206184-49-850 % similar Tenofovir disoproxil fumarate202138-50-949 % similar Isopropyl (hydroxy(phenoxy)phosphoryl)-L-alaninate1520010-86-942 % similar N-[(S)-(2,3,4,5,6-Pentafluorophenoxy)phenoxyphosphinyl]-L-alanine 1-methylethyl ester1334513-02-839 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook