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

• ChemBase ID: 165932
• Molecular Formular: C6H11FO5
• Molecular Mass: 182.1469432
• Monoisotopic Mass: 182.05905167
• SMILES: [C@@H]1([C@@H](C(C(OC1CO)O)F)O)O
• Canonical SMILES: OCC1OC(O)C([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-BKAHITNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5S)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol
• IUPAC Traditional name: (4S,5S)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol
• Synonyms: 2-Deoxy-2-fluoro-D-mannose; 2-Deoxy-2-fluoro-D-glucopyranose; 2-Deoxy-2-fluoroglucose; FDG; 2-Deoxy-2-fluoro-D-glucose

Database IDs

• CAS Number: 29702-43-0; 38440-79-8
• PubChem SID: 162260065
• PubChem CID: 68196650

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

• Solubility: Methanol; Water
• Apperance: White Semi-solid; White Solid
• Melting Point: 172-176°C

Safety Information

• Storage Condition: -20°C Freezer; Hygroscopic, Store under Inert atmosphere -20°C Freezer

DETAILS

Toronto Research Chemicals - D234500

A substrate of hexokinase isozymes.