Tenofovir alafenamide fumarate

C46H62N12O14P2CAS 1392275-56-71069.02 g/mol

Open in Covalent MOL file
NNNNNH2OPONHOOONNNNNH2OPONHOOOOOHOHO
AlkeneCarboxylic acidEsterEtherPrimary amine

Properties

Molecular formula
C46H62N12O14P2
Molar mass
1069.02 g/mol
Exact mass
1068.3984 Da
logP
5.66Crippen estimate
Polar surface area
361.6 Ų
H-bond donors / acceptors
6 / 20
Rotatable bonds
24
Stereocentres
R, S, S, R, S, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Hazards

Warning
Irritant (GHS07)Health Hazard (GHS08)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P264, P270, P301+P317, P319, P330, P501

Identifiers

CAS number
1392275-56-7
SMILES
C[C@H](CN1C=NC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3.C[C@H](CN1C=NC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3.C(=C/C(=O)O)\C(=O)O
InChIKey
SVUJNSGGPUCLQZ-FQQAACOVSA-N
InChI
InChI=1S/2C21H29N6O5P.C4H4O4/c2*1-14(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;5-3(6)1-2-4(7)8/h2*5-9,11-12,14-16H,10,13H2,1-4H3,(H,26,29)(H2,22,23,24);1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*15-,16+,33+;/m11./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • L-Alanine, N-[(S)-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]phenoxyphosphinyl]-, 1-methylethyl ester, (2E)-2-butenedioate (2:1)
  • GS 7340-03
  • Tenofovir alafenamide hemifumarate

Work with Tenofovir alafenamide fumarate

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.

Fumaric acid110-17-8Free acid Maleic acid110-16-7Free acid, stereo not defined Poly(maleic acid)26099-09-2Free acid, stereo not defined Tenofovir alafenamide379270-37-8Free base Iron(II) fumarate141-01-5Salt Enalapril maleate76095-16-4Salt, diastereomer Pyrilamine maleate59-33-6Salt, stereo not defined Chlorpheniramine maleate113-92-8Salt, stereo not defined Timolol maleate26921-17-5Salt, diastereomer Sodium fumarate5873-57-4Salt Clemastine fumarate14976-57-9Salt Calcium fumarate19855-56-2Salt

Similar compounds

Phenyl hydrogen ((R)-1-(6-amino-9H-purin-9-YL)propan-2-yloxy)methylphosphonate379270-35-657 % similar Tenofovir disoproxil201341-05-149 % similar (S)-Tenofovir147127-19-348 % similar Tenofovir147127-20-648 % similar Phosphonic acid, P-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, hydrate (1:1)206184-49-847 % similar Isopropyl (hydroxy(phenoxy)phosphoryl)-L-alaninate1520010-86-939 % similar S-9-(2-Hydroxypropyl)adenine14047-27-935 % similar D-(-)-9-(2-Hydroxypropyl)adenine14047-28-035 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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