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

• ChemBase ID: 99566
• Molecular Formular: C6H11FO5
• Molecular Mass: 182.1469432
• Monoisotopic Mass: 182.05905167
• SMILES: F[C@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O
• Canonical SMILES: OC[C@H]1OC(O)[C@H]([C@H]([C@H]1O)O)F
• InChI: InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4+,5-,6?/m1/s1
• InChIKey: ZCXUVYAZINUVJD-SVZMEOIVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51146-53-3
• MDL Number: MFCD00061625
• PubChem SID: 162085829
• PubChem CID: 13186794

CALCULATED PROPERTIES

• Acid pKa: 11.021989
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.0414488
• LogD (pH = 7.4): -2.041551
• Log P: -2.0414474
• Molar Refractivity: 34.2313 cm^3
• Polarizability: 14.345064 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-135°C

Safety Information

• Storage Warning: Irritant/Moisture Sensitive