[(2,3,4-trihydroxy-6-oxohexyl)oxy]phosphonic acid sodium

• ChemBase ID: 131457
• Molecular Formular: C6H13NaO8P
• Molecular Mass: 267.126151
• Monoisotopic Mass: 267.02457329
• SMILES: C(C=O)C(C(C(COP(=O)(O)O)O)O)O.[Na]
• Canonical SMILES: O=CCC(C(C(COP(=O)(O)O)O)O)O.[Na]
• InChI: InChI=1S/C6H13O8P.Na/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13;/h2,4-6,8-10H,1,3H2,(H2,11,12,13)
• InChIKey: IZNJIWLEAMRBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3,4-trihydroxy-6-oxohexyl)oxy]phosphonic acid sodium
• IUPAC Traditional name: (2,3,4-trihydroxy-6-oxohexyl)oxyphosphonic acid sodium
• Synonyms: 2-Deoxy-D-glucose 6-phosphate sodium salt

Database IDs

• CAS Number: 33068-19-8
• MDL Number: MFCD00057477
• PubChem SID: 162225735; 24894232
• PubChem CID: 16219287

CALCULATED PROPERTIES

• Acid pKa: 1.4921813
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -5.382792
• LogD (pH = 7.4): -6.274936
• Log P: -2.976768
• Molar Refractivity: 46.8803 cm^3
• Polarizability: 19.145672 Å^3
• Polar Surface Area: 144.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• Storage Temperature: -20°C