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

• ChemBase ID: 132649
• Molecular Formular: C6H13BaO9P
• Molecular Mass: 397.462781
• Monoisotopic Mass: 397.93496563
• SMILES: C(C(C(C(C(C=O)O)O)O)O)OP(=O)(O)O.[Ba]
• Canonical SMILES: O=CC(C(C(C(COP(=O)(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;/h1,3-6,8-11H,2H2,(H2,12,13,14)
• InChIKey: LCXWGPPBDKBMLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 150400-00-3
• MDL Number: MFCD00221522
• Beilstein Number: 5199009
• PubChem SID: 162226926; 24895289
• PubChem CID: 16219436

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: 3
• Risk Statements: 20/22
• Safety Statements: 28
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

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