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

• ChemBase ID: 2063
• Molecular Formular: C6H10F2O4
• Molecular Mass: 184.1380064
• Monoisotopic Mass: 184.05471524
• SMILES: OC[C@H]1O[C@@H](F)[C@H](F)[C@@H](O)[C@@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](F)[C@@H]([C@H]([C@@H]1O)O)F
• InChI: InChI=1S/C6H10F2O4/c7-3-5(11)4(10)2(1-9)12-6(3)8/h2-6,9-11H,1H2/t2-,3-,4-,5-,6-/m1/s1
• InChIKey: YZRDPODBASCWCK-QZABAPFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6S)-5,6-difluoro-2-(hydroxymethyl)oxane-3,4-diol
• IUPAC Traditional name: (2R,3S,4S,5R,6S)-5,6-difluoro-2-(hydroxymethyl)oxane-3,4-diol
• Synonyms: 2-Deoxy-2-Fluoro-Alpha-D-Mannosyl Fluoride

Database IDs

• PubChem SID: 46508173; 160965517
• PubChem CID: 14607364

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.518427
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2811166
• LogD (pH = 7.4): -1.28112
• Log P: -1.2811166
• Molar Refractivity: 32.8504 cm^3
• Polarizability: 13.5586195 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.97
• LOG S: -0.16
• Solubility (Water): 1.29e+02 g/l

DETAILS

DrugBank - DB02318

Drug information: experimental