(2S,3S,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol

• ChemBase ID: 4097
• Molecular Formular: C7H14O7
• Molecular Mass: 210.18186
• Monoisotopic Mass: 210.07395279
• SMILES: OC[C@@H](O)[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@H]([C@@H]1O[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5+,6+,7+/m1/s1
• InChIKey: BGWQRWREUZVRGI-MAFUWASYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol
• IUPAC Traditional name: (2S,3S,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]oxane-2,3,4,5-tetrol
• Synonyms: L-Glycero-D-Manno-Heptopyranose

Database IDs

• PubChem SID: 46504518; 160967530
• PubChem CID: 46937000

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.293628
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -3.5628748
• LogD (pH = 7.4): -3.5629296
• Log P: -3.562874
• Molar Refractivity: 41.8859 cm^3
• Polarizability: 17.671268 Å^3
• Polar Surface Area: 130.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -2.82
• LOG S: 0.36
• Solubility (Water): 4.85e+02 g/l

DETAILS

DrugBank - DB04526

Drug information: experimental