dibarium(2+) ion dihydrate [(2S,4R,5S)-3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]methyl phosphate

• ChemBase ID: 160688
• Molecular Formular: C6H14Ba2O13P2
• Molecular Mass: 630.769082
• Monoisotopic Mass: 631.80145777
• SMILES: [C@H]1(C([C@@H](O[C@H]1COP(=O)([O-])[O-])COP(=O)([O-])[O-])O)O.[Ba+2].[Ba+2].O.O
• Canonical SMILES: OC1[C@H](COP(=O)([O-])[O-])O[C@H]([C@@H]1O)COP(=O)([O-])[O-].O.O.[Ba+2].[Ba+2]
• InChI: InChI=1S/C6H14O11P2.2Ba.2H2O/c7-5-3(1-15-18(9,10)11)17-4(6(5)8)2-16-19(12,13)14;;;;/h3-8H,1-2H2,(H2,9,10,11)(H2,12,13,14);;;2*1H2/q;2*+2;;/p-4/t3-,4-,5-,6?;;;;/m0..../s1
• InChIKey: NZQRPOQCCLORLH-PIGHFESMSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: dibarium(2+) ion dihydrate [(2S,4R,5S)-3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]methyl phosphate
• IUPAC Traditional name: dibarium(2+) ion dihydrate [(2S,4R,5S)-3,4-dihydroxy-5-[(phosphonatooxy)methyl]oxolan-2-yl]methyl phosphate
• Synonyms: Anhydro-D-mannitol 1,6-Bis(dihydrogen Phosphate) Dibarium Salt Dihydrate; 2,5-Anhydro-D-mannitol-1,6-diphosphate Dibarium Salt

Database IDs

• CAS Number: 352000-03-4
• PubChem SID: 162254823
• PubChem CID: 71313430

CALCULATED PROPERTIES

• Acid pKa: 0.92905384
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -7.697015
• LogD (pH = 7.4): -9.867063
• Log P: -2.8154473
• Molar Refractivity: 52.1525 cm^3
• Polarizability: 23.236828 Å^3
• Polar Surface Area: 194.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 310°C dec.

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A649550

Inhibits gluconeogenesis in isolated hepatcytes as well as preventing hormonal stimulation of gluconeogenesis and the corresponding decrease in lactate production from dihydroxyacetone. Is an activator of rat liver phosphofructokinase.

REFERENCES

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