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

• ChemBase ID: 97007
• Molecular Formular: C6H11FO5
• Molecular Mass: 182.1469432
• Monoisotopic Mass: 182.05905167
• SMILES: O1[C@@H](CO)[C@@H]([C@@H](F)[C@@H](C1O)O)O
• Canonical SMILES: OC[C@@H]1OC(O)[C@H]([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-QRXFDPRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,5S,6S)-4-fluoro-6-(hydroxymethyl)oxane-2,3,5-triol
• IUPAC Traditional name: (3R,4R,5S,6S)-4-fluoro-6-(hydroxymethyl)oxane-2,3,5-triol
• Synonyms: 3-Fluoro-3-deoxy-D-glucopyranose 98%

Database IDs

• CAS Number: 14049-03-7
• MDL Number: MFCD00063302
• PubChem SID: 162083637
• PubChem CID: 71299615

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

PROPERTIES

Physical Property

• Melting Point: 115-117°C

Safety Information

• Storage Warning: Harmful