chempirical

Auranofin

C20H34AuO9PSCAS 34031-32-8678.48 g/mol

Open in Covalent MOL file
OOOS−OOOOOOPAu+
EsterEtherPhosphine

Properties

Molecular formula
C20H34AuO9PS
Molar mass
678.48 g/mol
Exact mass
678.1327 Da
Melting point
112–115 °C
logP
2.14Crippen estimate
Polar surface area
114.4 Ų
H-bond donors / acceptors
0 / 10
Rotatable bonds
8
Stereocentres
R, S, R, S, Rin SMILES atom order

Identifiers

CAS number
34031-32-8
SMILES
CC(=O)OC[C@H]1O[C@@H]([S-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CCP(CC)CC.[Au+]
InChIKey
AUJRCFUBUPVWSZ-XTZHGVARSA-M
InChI
InChI=1S/C14H20O9S.C6H15P.Au/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;1-4-7(5-2)6-3;/h10-14,24H,5H2,1-4H3;4-6H2,1-3H3;/q;;+1/p-1/t10-,11-,12+,13-,14+;;/m1../s1

Weigh it out

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

Names and synonyms

15 names · show all
  • Gold, [1-(thio-κS)-β-D-glucopyranose 2,3,4,6-tetraacetato](triethylphosphine)-
  • Gold, (1-thio-β-D-glucopyranose 2,3,4,6-tetraacetato-S)(triethylphosphine)-
  • Gold, (1-thio-β-D-glucopyranosato)(triethylphosphine)-, 2,3,4,6-tetraacetate
  • β-D-Glucopyranose, 1-thio-, 2,3,4,6-tetraacetate, gold complex
  • [1-(Thio-κS)-β-D-glucopyranose 2,3,4,6-tetraacetato](triethylphosphine)gold
  • [(Tetra-O-acetyl-β-D-glucopyranosyl)thio](triethylphosphine)gold
  • SKF 39162D
  • Ridaura
  • SKF 39162
  • Crisofin
  • Crisinor
  • Aktil
  • Ridauran
  • NSC 321521
  • Gold salt

Work with Auranofin

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

Penta-O-acetyl-α-D-galactopyranose4163-59-153 % similar β-D-Galactose pentaacetate4163-60-453 % similar α-D-Mannose pentaacetate4163-65-953 % similar Penta-O-acetyl-α-D-glucopyranose604-68-253 % similar β-D-Glucose pentaacetate604-69-353 % similar Glucose pentaacetate83-87-453 % similar α-Acetobromogalactose3068-32-452 % similar 1,2,3,5-Tetra-O-acetyl-β-D-ribofuranose13035-61-551 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook