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

• ChemBase ID: 2451
• Molecular Formular: C7H14O5S
• Molecular Mass: 210.24806
• Monoisotopic Mass: 210.05619455
• SMILES: CS[C@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](O)[C@@H]([C@@H]([C@H]1SC)O)O
• InChI: InChI=1S/C7H14O5S/c1-13-6-3(2-8)12-7(11)5(10)4(6)9/h3-11H,2H2,1H3/t3-,4+,5-,6+,7-/m1/s1
• InChIKey: UYUQSQYXZFSOEM-IBISWUOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-5-(methylsulfanyl)oxane-2,3,4-triol
• IUPAC Traditional name: @4-methylthio-α-D-mannose
• Synonyms: 4-Methylthio-Alpha-D-Mannose

Database IDs

• PubChem SID: 46504645; 160965902
• PubChem CID: 46936472

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.31926
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.5902437
• LogD (pH = 7.4): -1.5902953
• Log P: -1.590243
• Molar Refractivity: 46.7844 cm^3
• Polarizability: 19.300964 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.95
• LOG S: 0.11
• Solubility (Water): 2.69e+02 g/l

DETAILS

DrugBank - DB02730

Drug information: experimental