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

• ChemBase ID: 2715
• Molecular Formular: C6H10F2O5
• Molecular Mass: 200.1374064
• Monoisotopic Mass: 200.04962986
• SMILES: OC[C@@]1(F)O[C@H](F)[C@@H](O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@]1(F)O[C@H](F)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C6H10F2O5/c7-5-3(11)2(10)4(12)6(8,1-9)13-5/h2-5,9-12H,1H2/t2-,3-,4+,5-,6+/m0/s1
• InChIKey: MGHYRMVVRYCAON-MDMQIMBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2,6-difluoro-2-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: @5-fluoro-β-L-gulosyl fluoride
• Synonyms: 5-Fluoro-Beta-L-Gulosyl Fluoride

Database IDs

• PubChem SID: 46505937; 160966164
• PubChem CID: 46936552

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.6015619
• LogD (pH = 7.4): -1.6015881
• Log P: -1.6015615
• Molar Refractivity: 34.6289 cm^3
• Polarizability: 14.312725 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.612095

ALOGPS 2.1

• Log P: -0.83
• LOG S: 0.11
• Solubility (Water): 2.56e+02 g/l

DETAILS

DrugBank - DB03008

Drug information: experimental