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

• ChemBase ID: 131965
• Molecular Formular: C6H13BaO9P
• Molecular Mass: 397.462781
• Monoisotopic Mass: 397.93496563
• SMILES: C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O.[Ba]
• Canonical SMILES: OCC(=O)C(C(C(COP(=O)(O)O)O)O)O.[Ba]
• InChI: InChI=1S/C6H13O9P.Ba/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;/h4-7,9-11H,1-2H2,(H2,12,13,14)
• InChIKey: XUBZZFNWZBMLTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3,4,6-tetrahydroxy-5-oxohexyl)oxy]phosphonic acid barium dihydride
• IUPAC Traditional name: barium dihydride fructose-6-phosphate
• Synonyms: D-Fructose 6-phosphate barium salt; D-果糖-6-磷酸 钡盐

Database IDs

• CAS Number: 6035-54-7
• EC Number: 227-914-4
• MDL Number: MFCD00065971
• PubChem SID: 162226242
• PubChem CID: 71308501

CALCULATED PROPERTIES

• Acid pKa: 1.4909754
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -5.7967625
• LogD (pH = 7.4): -6.690427
• Log P: -3.3905978
• Molar Refractivity: 48.4347 cm^3
• Polarizability: 19.885412 Å^3
• Polar Surface Area: 164.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: amorphous powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22
• Safety Statements: 28
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Storage Temperature: -20°C

Product Information

• Impurities: ~1% fructose 1,6-diphosphate; ~5% glucose 6-phosphate

DETAILS

Sigma Aldrich - F6134

Quality
Approx. 60% by enzymatic analysis (glucose-6-phosphate dehydrogenase and phosphoglucose isomerase).