6-(hydroxymethyl)(2-14C)oxane-2,4,5-triol

• ChemBase ID: 132022
• Molecular Formular: C6H12O5
• Molecular Mass: 166.14902199
• Monoisotopic Mass: 166.07171547
• SMILES: C1C(C(C(O[14CH]1O)CO)O)O
• Canonical SMILES: OCC1O[14CH](O)CC(C1O)O
• InChI: InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/i5+2
• InChIKey: PMMURAAUARKVCB-RHRFEJLCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(hydroxymethyl)(2-^1^4C)oxane-2,4,5-triol
• IUPAC Traditional name: 6-(hydroxymethyl)(2-^1^4C)oxane-2,4,5-triol
• Synonyms: 2-Deoxy-D-Glucose-1-14C

Database IDs

• CAS Number: 72561-26-3
• MDL Number: MFCD00189613
• PubChem SID: 24894049; 162226299
• PubChem CID: 16219248

CALCULATED PROPERTIES

• Acid pKa: 12.294304
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.0319011
• LogD (pH = 7.4): -2.0319066
• Log P: -2.0319011
• Molar Refractivity: 34.4127 cm^3
• Polarizability: 14.43744 Å^3
• Polar Surface Area: 90.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: aqueous solution
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: R
• UN Number: 2910
• Hazard Class: 7
• RID/ADR: UN 2910 7
• Storage Temperature: -20°C

Product Information

• Suitability: suitable for brain imaging studies
• Extent of Labeling: 0.5 mCi per mL; 40-60 mCi per mmol
• Shipped in: dry ice

DETAILS

Sigma Aldrich - D6784

包装
Combi-vial