chempirical

Tenofovir disoproxil fumarate

C23H34N5O14PCAS 202138-50-9635.52 g/mol

Open in Covalent MOL file
NNNNH2NOPOOOOOOOOOOOHOHO
AlkeneCarbonateCarboxylic acidEtherPhosphonatePrimary amine

Properties

Molecular formula
C23H34N5O14P
Molar mass
635.52 g/mol
Exact mass
635.1840 Da
logP
2.75Crippen estimate
Polar surface area
260.0 Ų
H-bond donors / acceptors
3 / 16
Rotatable bonds
15
Stereocentres
Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
202138-50-9
SMILES
C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C.C(=C/C(=O)O)\C(=O)O
InChIKey
VCMJCVGFSROFHV-WZGZYPNHSA-N
InChI
InChI=1S/C19H30N5O10P.C4H4O4/c1-12(2)33-18(25)28-9-31-35(27,32-10-29-19(26)34-13(3)4)11-30-14(5)6-24-8-23-15-16(20)21-7-22-17(15)24;5-3(6)1-2-4(7)8/h7-8,12-14H,6,9-11H2,1-5H3,(H2,20,21,22);1-2H,(H,5,6)(H,7,8)/b;2-1+/t14-;/m1./s1

Weigh it out

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

Names and synonyms

10 names
  • 2,4,6,8-Tetraoxa-5-phosphanonanedioic acid, 5-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, 1,9-bis(1-methylethyl) ester, 5-oxide, (2E)-2-butenedioate (1:1)
  • 2,4,6,8-Tetraoxa-5-phosphanonanedioic acid, 5-[[2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, bis(1-methylethyl) ester, 5-oxide, (R)-, (E)-2-butenedioate (1:1)
  • 2,4,6,8-Tetraoxa-5-phosphanonanedioic acid, 5-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, bis(1-methylethyl) ester, 5-oxide, (2E)-2-butenedioate (1:1)
  • PMPA Prodrug
  • GS 4331-05
  • Viread
  • Virea
  • Tenofovir DF
  • TDF
  • 3: PN: WO2016077321 SEQID: 3 claimed sequence

Work with Tenofovir disoproxil 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

Similar compounds

Tenofovir disoproxil201341-05-187 % similar Tenofovir alafenamide fumarate1392275-56-759 % similar Tenofovir147127-20-654 % similar Phosphonic acid, P-[[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]-, hydrate (1:1)206184-49-852 % similar Tenofovir alafenamide379270-37-849 % similar Phenyl hydrogen [(R)-1-(6-amino-9H-purin-9-yl)propan-2-yloxy]methylphosphonate379270-35-648 % similar Adefovir dipivoxil142340-99-646 % similar Diethyl P-[[2-(6-amino-9H-purin-9-yl)ethoxy]methyl]phosphonate116384-53-341 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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