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

• ChemBase ID: 2396
• Molecular Formular: C6H12O5
• Molecular Mass: 164.15648
• Monoisotopic Mass: 164.06847348
• SMILES: OC[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)O1
• Canonical SMILES: OC[C@@H]1C[C@H](O)[C@H]([C@@H](O1)O)O
• InChI: InChI=1S/C6H12O5/c7-2-3-1-4(8)5(9)6(10)11-3/h3-10H,1-2H2/t3-,4-,5+,6+/m0/s1
• InChIKey: HDEMQQHXNOJATE-UNTFVMJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,6S)-6-(hydroxymethyl)oxane-2,3,4-triol
• IUPAC Traditional name: @4-deoxy-α-D-glucose
• Synonyms: 4-Deoxy-Alpha-D-Glucose

Database IDs

• PubChem SID: 160965847; 46508502
• PubChem CID: 447629

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.327487
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.2422452
• LogD (pH = 7.4): -2.2422957
• Log P: -2.2422445
• Molar Refractivity: 34.8263 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: -2.55
• LOG S: 0.79
• Solubility (Water): 1.02e+03 g/l

DETAILS

DrugBank - DB02670

Drug information: experimental