(2S,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 2160
• Molecular Formular: C13H24O10S
• Molecular Mass: 372.38866
• Monoisotopic Mass: 372.10901797
• SMILES: CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: CO[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C13H24O10S/c1-21-12-11(9(19)7(17)4(2-14)22-12)24-13-10(20)8(18)6(16)5(3-15)23-13/h4-20H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11-,12-,13-/m0/s1
• InChIKey: WAYOKHSZGNFKSX-JGVJERAOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-{[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Methyl-2-S-(Alpha-D-Mannopyranosyl)-2-Thio-Alpha-D-Mannopyranoside

Database IDs

• PubChem SID: 46505420; 160965614
• PubChem CID: 46936376

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.341584
• H Acceptors: 10
• H Donor: 7
• LogD (pH = 5.5): -3.643946
• LogD (pH = 7.4): -3.6439507
• Log P: -3.643946
• Molar Refractivity: 79.2319 cm^3
• Polarizability: 33.11689 Å^3
• Polar Surface Area: 169.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -2.62
• LOG S: 0.0
• Solubility (Water): 3.69e+02 g/l

DETAILS

DrugBank - DB02422

Drug information: experimental