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

• ChemBase ID: 133254
• Molecular Formular: C6H13KO9P
• Molecular Mass: 299.234081
• Monoisotopic Mass: 298.99342531
• SMILES: C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O.[K]
• Canonical SMILES: O=CC(C(C(C(COP(=O)(O)O)O)O)O)O.[K]
• InChI: InChI=1S/C6H13O9P.K/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: NVPNSVWJFXBIBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3,4,5-tetrahydroxy-6-oxohexyl)oxy]phosphonic acid potassium
• IUPAC Traditional name: glucose-6-phosphate potassium
• Synonyms: D(+)-Glucopyranose 6-phosphate dipotassium salt; Robison ester; D-Glucose 6-phosphate dipotassium salt hydrate

Database IDs

• CAS Number: 5996-17-8(anhydrous)
• EC Number: 227-837-6
• MDL Number: MFCD00149372
• PubChem SID: 24895301; 162227531
• PubChem CID: 16219439

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

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/21/22-68/20/21/22
• Safety Statements: 36/37
• Storage Temperature: -20°C

Product Information

• Purity: 98-100%
• Grade: Sigma Grade

DETAILS

Sigma Aldrich - G7375

Quality
usually 2-4 H2O/mole