{[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid

• ChemBase编号: 171645
• 分子式: C6H16O18P4
• 平均质量: 500.075484
• 单一同位素质量: 499.92871019
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O)OP(=O)(O)O
• Canonical SMILES: O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)OP(=O)(O)O
• InChI: InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m1/s1
• InChIKey: MRVYFOANPDTYBY-XCMZKKERSA-N

名称和登记号

名称

• IUPAC标准名: {[(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris(phosphonooxy)cyclohexyl]oxy}phosphonic acid
• IUPAC传统名: [(1S,2R,3R,4R,5R,6R)-2,3-dihydroxy-4,5,6-tris(phosphonooxy)cyclohexyl]oxyphosphonic acid
• 别名: myo-Inositol 1,4,5,6-Tetrakis(Dihydrogen Phosphate); Inositol 1,4,5,6-Tetraphosphate; Ins(1,3,4,5)P4; myo-Inositol 1,4,5,6-Tetrakis(phosphate)

登记号

• CAS号: 121010-58-0
• PubChem SID: 164227555
• PubChem CID: 14033625

理论计算性质

• Acid pKa: 0.23738626
• 质子受体: 14
• 质子供体: 10
• LogD (pH = 5.5): -14.319474
• LogD (pH = 7.4): -19.440441
• Log P: -4.2762737
• 摩尔折射率: 79.2666 cm^3
• 极化性: 33.802597 Å^3
• 极化表面积: 307.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - I666005

Ins(1,4,5,6)P4, a biol. active cell constituent, was recently advocated as a substrate of human Ins(3,4,5,6)P4 1-kinase (hITPK1), because stereochemistry factors were believed relatively unimportant to specificity. Ins(1,4,5,6)P4 is phosphorylated by inos

参考文献

• Majerus, P; J Biol Chem 1999, 274, 10669, Adelt, S; Bioorg Med Chem Lett 2001, 11, 2705, Shears, S; Biochem J 2004, 377, 265