barium(2+) ion [(2S,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate

• ChemBase ID: 160687
• Molecular Formular: C6H11BaO8P
• Molecular Mass: 379.447501
• Monoisotopic Mass: 379.92440094
• SMILES: [C@H]1(C([C@@H](O[C@H]1COP(=O)([O-])[O-])CO)O)O.[Ba+2]
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H](C1O)O)COP(=O)([O-])[O-].[Ba+2]
• InChI: InChI=1S/C6H13O8P.Ba/c7-1-3-5(8)6(9)4(14-3)2-13-15(10,11)12;/h3-9H,1-2H2,(H2,10,11,12);/q;+2/p-2/t3-,4-,5?,6-;/m0./s1
• InChIKey: MJAYSUNUPMALNC-RFOBFHBDSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion [(2S,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
• IUPAC Traditional name: barium(2+) ion [(2S,3R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl phosphate
• Synonyms: 2,5-Anhydro-D-Mannitol-6-Phosphate, Barium Salt Hydrate; 2,5-Anhydro-D-mannitol-1-phosphate, Barium Salt Hydrate

Database IDs

• CAS Number: 352000-02-3
• PubChem SID: 162254822
• PubChem CID: 71313428

CALCULATED PROPERTIES

• Acid pKa: 1.2300867
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.132665
• LogD (pH = 7.4): -6.2176905
• Log P: -2.6918814
• Molar Refractivity: 43.523 cm^3
• Polarizability: 18.813662 Å^3
• Polar Surface Area: 142.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: >250°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A649500

Inhibits gluconeogenesis in isolated hepatcytes as well as preventing hormonal stimulation of gluconeogenesis and the corresponding decrease in lactate production from dihydroxyacetone.

REFERENCES

• Riquelme, P.T., et al.: J.B.C., 259, 8, 5115 (1984)
• Riquelme, P.T., et al.: Proc. Natl. Acad. Sci. U.S.A., 80, 4301 (1983)