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

• ChemBase ID: 165930
• Molecular Formular: C6H11FO5
• Molecular Mass: 182.1469432
• Monoisotopic Mass: 182.05905167
• SMILES: [C@H]1([C@@H](C(C(OC1CO)O)O)O)F
• Canonical SMILES: OCC1OC(O)C([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?/m0/s1
• InChIKey: FIHYONSINSKFAH-UZJJNQGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40010-20-6
• PubChem SID: 162260063
• PubChem CID: 71315460

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

• Solubility: DMSO; Ethanol; Methanol; Water
• Apperance: White Solid
• Melting Point: 141-143°C

Safety Information

• Storage Condition: -20°C Freezer