dibarium(2+) ion (2S,3S,4R)-2,3,4-trihydroxy-5-oxo-6-(phosphonatooxy)hexyl phosphate

• ChemBase编号: 109942
• 分子式: C6H10Ba2O12P2
• 平均质量: 610.737922
• 单一同位素质量: 611.77524302
• SMILES: [Ba+2].[Ba+2].O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]
• Canonical SMILES: O[C@H]([C@@H]([C@H](C(=O)COP(=O)([O-])[O-])O)O)COP(=O)([O-])[O-].[Ba+2].[Ba+2]
• InChI: InChI=1S/C6H14O12P2.2Ba/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;;/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);;/q;2*+2/p-4/t3-,5-,6-;;/m0../s1
• InChIKey: XTWXMNPKAVQMQE-XAIJJRKESA-J

名称和登记号

名称

• IUPAC标准名: dibarium(2+) ion (2S,3S,4R)-2,3,4-trihydroxy-5-oxo-6-(phosphonatooxy)hexyl phosphate
• IUPAC传统名: dibarium(2+) (2S,3S,4R)-2,3,4-trihydroxy-5-oxo-6-(phosphonatooxy)hexyl phosphate
• 别名: FRUCTOSE-1,6-DIPHOSPHATE, BA

登记号

• CAS号: 6035-52-5
• EC号: 227-913-9
• PubChem SID: 162095923
• PubChem CID: 80134

理论计算性质

• Acid pKa: 1.0062538
• 质子受体: 10
• 质子供体: 3
• LogD (pH = 5.5): -8.369056
• LogD (pH = 7.4): -10.380598
• Log P: -3.514164
• 摩尔折射率: 54.8208 cm^3
• 极化性: 24.076628 Å^3
• 极化表面积: 222.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05213106

MP Biomedicals Rare Chemical collection