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

• ChemBase编号: 160688
• 分子式: C6H14Ba2O13P2
• 平均质量: 630.769082
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

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

理论计算性质

• Acid pKa: 0.92905384
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -7.697015
• LogD (pH = 7.4): -9.867063
• Log P: -2.8154473
• 摩尔折射率: 52.1525 cm^3
• 极化性: 23.236828 Å^3
• 极化表面积: 194.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid
• 熔点: 310°C dec.

安全信息

• 保存条件: -20°C Freezer

详细说明

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.

参考文献

• 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)