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

• ChemBase ID: 97005
• Molecular Formular: C6H11FO5
• Molecular Mass: 182.1469432
• Monoisotopic Mass: 182.05905167
• SMILES: O[C@H]1[C@H]([C@H]([C@H](OC1O)CO)F)O
• Canonical SMILES: OC[C@H]1OC(O)[C@H]([C@H]([C@H]1F)O)O
• InChI: InChI=1S/C6H11FO5/c7-3-2(1-8)12-6(11)5(10)4(3)9/h2-6,8-11H,1H2/t2-,3+,4+,5+,6?/m1/s1
• InChIKey: FIHYONSINSKFAH-WHZQZERISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R,5R,6R)-5-fluoro-6-(hydroxymethyl)oxane-2,3,4-triol
• IUPAC Traditional name: (3S,4R,5R,6R)-5-fluoro-6-(hydroxymethyl)oxane-2,3,4-triol
• Synonyms: (3R,4R,5R,6R)-5-Fluoro-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4-triol; 4-Fluoro-4-deoxy-D-galactopyranose 97%

Database IDs

• CAS Number: 40010-20-6
• MDL Number: MFCD00057524
• PubChem SID: 162083635
• PubChem CID: 71299613

CALCULATED PROPERTIES

• Acid pKa: 11.295285
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.041448
• LogD (pH = 7.4): -2.0415027
• Log P: -2.0414474
• Molar Refractivity: 34.2313 cm^3
• Polarizability: 14.3448515 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-154°C

Safety Information

• Storage Warning: Harmful