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

• ChemBase ID: 165929
• Molecular Formular: C6H11FO5
• Molecular Mass: 182.1469432
• Monoisotopic Mass: 182.05905167
• SMILES: [C@H]1([C@@H](C(C(OC1CO)O)O)F)O
• Canonical SMILES: OCC1OC(O)C([C@H]([C@H]1O)F)O
• InChI: InChI=1S/C6H11FO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1H2/t2?,3-,4-,5?,6?/m0/s1
• InChIKey: BUMRBAMACDBPKO-UZJJNQGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5S)-4-fluoro-6-(hydroxymethyl)oxane-2,3,5-triol
• IUPAC Traditional name: (4S,5S)-4-fluoro-6-(hydroxymethyl)oxane-2,3,5-triol
• Synonyms: 3-Deoxy-3-fluoro-D-galactopyranose; 3-Deoxy-3-fluoro-D-galactose

Database IDs

• CAS Number: 52904-86-6
• PubChem SID: 162260062
• PubChem CID: 71315459

CALCULATED PROPERTIES

• Acid pKa: 11.255882
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.041448
• LogD (pH = 7.4): -2.041508
• Log P: -2.0414474
• Molar Refractivity: 34.2313 cm^3
• Polarizability: 14.34486 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true