(2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol

• ChemBase ID: 173728
• Molecular Formular: C7H13FO5
• Molecular Mass: 196.1735232
• Monoisotopic Mass: 196.07470174
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)OC)O)O)F
• Canonical SMILES: CO[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)F
• InChI: InChI=1S/C7H13FO5/c1-12-7-6(11)5(10)4(8)3(2-9)13-7/h3-7,9-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1
• InChIKey: PGYKOSXDWWGTOB-ZFYZTMLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
• IUPAC Traditional name: (2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
• Synonyms: Methyl 4-Deoxy-4-fluoro-α-D-glucose

Database IDs

• CAS Number: 56926-53-5
• PubChem SID: 164229638
• PubChem CID: 54188673

CALCULATED PROPERTIES

• Acid pKa: 12.194187
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.398321
• LogD (pH = 7.4): -1.398328
• Log P: -1.3983209
• Molar Refractivity: 38.9825 cm^3
• Polarizability: 16.189787 Å^3
• Polar Surface Area: 79.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Methanol; Water
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 112-114°C

Safety Information

• Storage Condition: Refrigerator