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

• ChemBase ID: 3619
• Molecular Formular: C6H12O6
• Molecular Mass: 180.15588
• Monoisotopic Mass: 180.0633881
• SMILES: OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1OC(O)[C@@H]([C@@H]([C@@H]1O)O)O
• InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1
• InChIKey: WQZGKKKJIJFFOK-IVMDWMLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• IUPAC Traditional name: D-allose
• Synonyms: D-Allopyranose

Database IDs

• PubChem SID: 160967057; 46505989
• PubChem CID: 439507; 6992084

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.298101
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.93254
• LogD (pH = 7.4): -2.932594
• Log P: -2.9325392
• Molar Refractivity: 35.9234 cm^3
• Polarizability: 15.155883 Å^3
• Polar Surface Area: 110.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.57
• LOG S: 0.64
• Solubility (Water): 7.82e+02 g/l

DETAILS

DrugBank - DB03989

Drug information: experimental