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

• ChemBase ID: 3974
• Molecular Formular: C6H12O5
• Molecular Mass: 164.15648
• Monoisotopic Mass: 164.06847348
• SMILES: OC[C@@H]1O[C@H](O)C[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H](O)C[C@@H]([C@H]1O)O
• InChI: InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5-,6+/m0/s1
• InChIKey: PMMURAAUARKVCB-OMMKOOBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R,6S)-6-(hydroxymethyl)oxane-2,4,5-triol
• IUPAC Traditional name: 2-deoxy-β-D-galactose
• Synonyms: 2-Deoxy-Beta-D-Galactose

Database IDs

• PubChem SID: 46507073; 160967409
• PubChem CID: 6992106

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.294304
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.0319011
• LogD (pH = 7.4): -2.0319066
• Log P: -2.0319011
• Molar Refractivity: 34.4127 cm^3
• Polarizability: 14.43744 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.54
• LOG S: 0.78
• Solubility (Water): 9.84e+02 g/l

DETAILS

DrugBank - DB04382

Drug information: experimental