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

• ChemBase ID: 99573
• Molecular Formular: C6H11FO5
• Molecular Mass: 182.1469432
• Monoisotopic Mass: 182.05905167
• SMILES: O1C(C(O)C(O)C(C1CO)F)O
• Canonical SMILES: OCC1OC(O)C(C(C1F)O)O
• InChI: InChI=1S/C6H11FO5/c7-3-2(1-8)12-6(11)5(10)4(3)9/h2-6,8-11H,1H2
• InChIKey: FIHYONSINSKFAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 87764-47-4
• MDL Number: MFCD08532502
• PubChem SID: 162085836
• PubChem CID: 3719039

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

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC7313

Metabolized by yeast & also interferes with the glycosylation of viral G-protovesicular-stomatitis-virus-infected BHK cells