(2S,3R,4R,5S)-2-fluoro-3,4,5,6-tetrahydroxyhexanal

• ChemBase ID: 99569
• Molecular Formular: C6H11FO5
• Molecular Mass: 182.1469432
• Monoisotopic Mass: 182.05905167
• SMILES: O=C[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)F
• Canonical SMILES: OC[C@@H]([C@H]([C@H]([C@@H](C=O)F)O)O)O
• InChI: InChI=1S/C6H11FO5/c7-3(1-8)5(11)6(12)4(10)2-9/h1,3-6,9-12H,2H2/t3-,4+,5+,6-/m1/s1
• InChIKey: AOYNUTHNTBLRMT-DPYQTVNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5S)-2-fluoro-3,4,5,6-tetrahydroxyhexanal
• IUPAC Traditional name: (2S,3R,4R,5S)-2-fluoro-3,4,5,6-tetrahydroxyhexanal
• Synonyms: 2-Deoxy-2-fluoro-D-glucose

Database IDs

• CAS Number: 29702-43-0
• MDL Number: MFCD00063263
• PubChem SID: 162085832
• PubChem CID: 71299648

CALCULATED PROPERTIES

• Acid pKa: 8.091542
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.6783788
• LogD (pH = 7.4): -2.7576194
• Log P: -2.6772687
• Molar Refractivity: 35.6535 cm^3
• Polarizability: 14.438193 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-176°C

Safety Information

• Storage Warning: Irritant/Store at -20°C

DETAILS

Apollo Scientific Ltd - PC7306

A substrate of hexokinase isozymes