barium(2+) ion hydrate [(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate

• ChemBase ID: 102461
• Molecular Formular: C9H19BaO7P
• Molecular Mass: 407.543721
• Monoisotopic Mass: 407.99208658
• SMILES: O.[Ba+2].[C@H]1(COP(=O)([O-])[O-])OC([C@@H]([C@H]([C@@H]1C)C)C)O
• Canonical SMILES: C[C@@H]1[C@@H](COP(=O)([O-])[O-])OC([C@@H]([C@H]1C)C)O.O.[Ba+2]
• InChI: InChI=1S/C9H19O6P.Ba.H2O/c1-5-6(2)8(4-14-16(11,12)13)15-9(10)7(5)3;;/h5-10H,4H2,1-3H3,(H2,11,12,13);;1H2/q;+2;/p-2/t5-,6-,7+,8+,9?;;/m0../s1
• InChIKey: WDLFUYDAJXLQPC-KZXVDCKXSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion hydrate [(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate
• IUPAC Traditional name: barium(2+) ion hydrate [(2S,3S,4S,5R)-6-hydroxy-3,4,5-trimethyloxan-2-yl]methyl phosphate
• Synonyms: D(+)-Glucopyranose 6-phosphate barium salt; G-6-P; Robison ester; D-GLUCOSE-6-PHOSPHATE BARIUM SALT HYDRATE

Database IDs

• CAS Number: 58823-95-3
• PubChem SID: 162088740
• PubChem CID: 71299662

CALCULATED PROPERTIES

• Acid pKa: 1.3008426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6706185
• LogD (pH = 7.4): -2.7044618
• Log P: 0.75940466
• Molar Refractivity: 54.3234 cm^3
• Polarizability: 22.755585 Å^3
• Polar Surface Area: 101.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:20/22
• Safety Statements: S:28

Product Information

• Purity: 98-100%

DETAILS

MP Biomedicals - 02101786

Barium Salt
Hydrate
Crystalline
Purity: 98-100%