(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-2-methoxy-5-sulfanyloxane-3,4-diol

• ChemBase ID: 3085
• Molecular Formular: C7H14O5S
• Molecular Mass: 210.24806
• Monoisotopic Mass: 210.05619455
• SMILES: CO[C@H]1O[C@@H](CO)[C@H](S)[C@@H](O)[C@@H]1O
• Canonical SMILES: CO[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)S
• InChI: InChI=1S/C7H14O5S/c1-11-7-5(10)4(9)6(13)3(2-8)12-7/h3-10,13H,2H2,1H3/t3-,4-,5-,6-,7-/m0/s1
• InChIKey: PFROTWRHYMLGHR-RRNSMKEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5R,6S)-6-(hydroxymethyl)-2-methoxy-5-sulfanyloxane-3,4-diol
• IUPAC Traditional name: (2S,3S,4S,5R,6S)-6-(hydroxymethyl)-2-methoxy-5-sulfanyloxane-3,4-diol
• Synonyms: O1-Methyl-4-Deoxy-4-Thio-Alpha-D-Glucose

Database IDs

• PubChem SID: 46507145; 160966529
• PubChem CID: 46936664

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.499488
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.334166
• LogD (pH = 7.4): -1.3373178
• Log P: -1.3341258
• Molar Refractivity: 46.8846 cm^3
• Polarizability: 19.363392 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.79
• LOG S: -0.71
• Solubility (Water): 4.06e+01 g/l

DETAILS

DrugBank - DB03406

Drug information: experimental