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

• ChemBase编号: 154512
• 分子式: C6H17O21P5
• 平均质量: 580.055385
• 单一同位素质量: 579.89504071
• 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)OP(=O)(O)O)OP(=O)(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]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
• InChI: InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6-/m1/s1
• InChIKey: CTPQAXVNYGZUAJ-UOTPTPDRSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,2S,3S,4R,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
• IUPAC传统名: [(1R,2S,3S,4R,5S,6R)-2-hydroxy-3,4,5,6-tetrakis(phosphonooxy)cyclohexyl]oxyphosphonic acid
• 别名: L-myo-Inositol 1,2,3,4,5-pentakis-phosphate; D-myo-Inositol 1,2,3,5,6-pentakis-phosphate

登记号

• CAS号: 26326-85-2
• MDL号: MFCD08061883
• PubChem SID: 162248651
• PubChem CID: 11706915

理论计算性质

• 质子受体: 16
• 质子供体: 11
• LogD (pH = 5.5): -14.501955
• LogD (pH = 7.4): -19.744932
• Log P: -4.39984
• 摩尔折射率: 90.1395 cm^3
• 极化性: 38.50862 Å^3
• 极化表面积: 354.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• Acid pKa: 0.18812706

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥80% (HPLC)
• Empirical Formula (Hill Notation): C6H17O21P5

详细说明

Sigma Aldrich - 03181

Biochem/physiol Actions
The metabolite inositol is a precursor of inositides, which have an important impact on diverse areas of cellular regulation2.
General description
Aluminum was shown to increase the activity of multiple inositol polyphosphate phosphatathase(MIPP) in hepatic mammalian cells. This cased a decrease in the MIPP substrate, Ins(1,2,3,5,6)P5. 1