(2R,3R,4S,5S,6R)-2-(auriosulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 125983
• Molecular Formular: C6H11AuO5S
• Molecular Mass: 392.18009
• Monoisotopic Mass: 391.99928745
• SMILES: O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1S[Au]
• Canonical SMILES: OC[C@H]1O[C@H](S[Au])[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/p-1/t2-,3-,4+,5-,6-;/m1./s1
• InChIKey: XHVAWZZCDCWGBK-WYRLRVFGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6R)-2-(auriosulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: aurothioglucose
• Synonyms: Gold thioglucose; Solganae; Auromyose; Aurothioglucose

Database IDs

• CAS Number: 12192-57-3
• PubChem SID: 162220326
• PubChem CID: 6104
• ATC CODE: M01CB04
• CHEMBL: 1697725
• Chemspider ID: 16738764
• Unique Ingredient Identifier: 2P2V9Q0E78
• Wikipedia Title: Aurothioglucose
• Medline Plus: a600032

CALCULATED PROPERTIES

• Acid pKa: 12.513949
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.2418
• LogD (pH = 7.4): -2.2418034
• Log P: -2.2418
• Molar Refractivity: 41.2457 cm^3
• Polarizability: 24.687445 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Intramuscular injection
• Bioavailability: 0%