hexapotassium (1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonatooxy)cyclohexyl phosphate

• ChemBase编号: 134222
• 分子式: C6H9K6O15P3
• 平均质量: 648.637743
• 单一同位素质量: 647.69766956
• SMILES: [C@H]1([C@H]([C@@H]([C@H]([C@H]([C@H]1OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O.[K+].[K+].[K+].[K+].[K+].[K+]
• 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-])O.[K+].[K+].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C6H15O15P3.6K/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12;;;;;;/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18);;;;;;/q;6*+1/p-6/t1-,2-,3+,4+,5+,6+;;;;;;/m1....../s1
• InChIKey: DVOPWCOAGWTTEN-JQLBQNGOSA-H

名称和登记号

名称

• IUPAC标准名: hexapotassium (1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonatooxy)cyclohexyl phosphate
• IUPAC传统名: hexapotassium (1S,2R,3R,4S,5S,6S)-2,3,5-trihydroxy-4,6-bis(phosphonatooxy)cyclohexyl phosphate
• 别名: D-myo-Inositol 1,3,4-tris-phosphate hexapotassium salt

登记号

• CAS号: 140385-74-6
• MDL号: MFCD00216138
• PubChem SID: 162228499; 24896165
• PubChem CID: 16760515

理论计算性质

• Acid pKa: 0.5363206
• 质子受体: 12
• 质子供体: 3
• LogD (pH = 5.5): -11.57853
• LogD (pH = 7.4): -15.176788
• Log P: -4.1527076
• 摩尔折射率: 61.6635 cm^3
• 极化性: 28.377249 Å^3
• 极化表面积: 277.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

详细说明

Sigma Aldrich - I9892

Biochem/physiol Actions
Occurs naturally in carbachol-stimulated rat parotid glands1 and in adrenal glomerular cells.2
Quality
Contains excess sodium.