[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(triethyl-λ5-phosphanylidene)aurio]sulfanyl}oxan-2-yl]methyl acetate

• ChemBase ID: 313084
• Molecular Formular: C20H34AuO9PS
• Molecular Mass: 678.483871
• Monoisotopic Mass: 678.1326833
• SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)COC(=O)C)S[Au]=P(CC)(CC)CC)OC(=O)C)OC(=O)C
• Canonical SMILES: CCP(=[Au]S[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)(CC)CC
• 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
• InChIKey: AUJRCFUBUPVWSZ-XTZHGVARSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(triethyl-λ^5-phosphanylidene)aurio]sulfanyl}oxan-2-yl]methyl acetate
• IUPAC Traditional name: triethylphosphine gold
• Synonyms: SKF39162; auranofin

Database IDs

• CAS Number: 34031-32-8

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0203
• LogD (pH = 7.4): -1.0203
• Log P: -1.0203
• Molar Refractivity: 114.885 cm^3
• Polarizability: 54.109283 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base