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

• ChemBase编号: 154490
• 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+
• InChIKey: CTPQAXVNYGZUAJ-QWBQGLJISA-N

名称和登记号

名称

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

登记号

• CAS号: 20298-97-9
• PubChem SID: 162248629
• PubChem CID: 439468

理论计算性质

• Acid pKa: 0.18812706
• 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

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: ≥85% (HPLC)
• Empirical Formula (Hill Notation): C6H17O21P5

详细说明

Sigma Aldrich - 93987

Biochem/physiol Actions
Intermediate in inositol phosphate metabolism. Inositides have an important impact on diverse areas of cellular regulation1.