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

• ChemBase ID: 1424
• 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-/m1/s1
• InChIKey: PFROTWRHYMLGHR-NYMZXIIRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 46507670; 160964884
• PubChem CID: 447600

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 - DB01648

Drug information: experimental