[(2,3,4,5-tetrahydroxy-6-oxohexyl)oxy]phosphonic acid sodium

• ChemBase ID: 133999
• Molecular Formular: C6H13NaO9P
• Molecular Mass: 283.125551
• Monoisotopic Mass: 283.01948791
• SMILES: C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O.[Na]
• Canonical SMILES: O=CC(C(C(C(COP(=O)(O)O)O)O)O)O.[Na]
• InChI: InChI=1S/C6H13O9P.Na/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h1,3-6,8-11H,2H2,(H2,12,13,14)
• InChIKey: TZQUTLWZPHPOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3,4,5-tetrahydroxy-6-oxohexyl)oxy]phosphonic acid sodium
• IUPAC Traditional name: glucose-6-phosphate sodium
• Synonyms: D-Mannose 6-phosphate sodium salt

Database IDs

• CAS Number: 70442-25-0
• MDL Number: MFCD00135859
• PubChem SID: 24896863; 162228276
• PubChem CID: 16219648

CALCULATED PROPERTIES

• Acid pKa: 1.4919091
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -6.09798
• LogD (pH = 7.4): -6.990311
• Log P: -3.6919265
• Molar Refractivity: 48.2185 cm^3
• Polarizability: 19.885412 Å^3
• Polar Surface Area: 164.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (enzymatic)