dipotassium (1R,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphate

• ChemBase编号: 287288
• 分子式: C6H16K2O24P6
• 平均质量: 736.216006
• 单一同位素质量: 735.77313453
• SMILES: O=P([O-])([O-])O[C@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O.[K+].[K+]
• Canonical SMILES: [O-]P(=O)(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)[O-].[K+].[K+]
• InChI: InChI=1S/C6H18O24P6.2K/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;/q;2*+1/p-2/t1-,2-,3-,4-,5-,6+
• InChIKey: LFTTXUFEVNNTHA-NNIOUFHTSA-L

名称和登记号

名称

• IUPAC标准名: dipotassium (1R,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphate
• IUPAC传统名: dipotassium (1R,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphate
• 别名: Potassium (1R,2S,3R,4R,5S,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl phosphate

登记号

• CAS号: 129832-03-7
• MDL号: MFCD00133773
• PubChem SID: 180672819
• PubChem CID: 22838972

理论计算性质

• Acid pKa: 0.1432375
• 质子受体: 18
• 质子供体: 10
• LogD (pH = 5.5): -14.68515
• LogD (pH = 7.4): -20.04918
• Log P: -4.523406
• 摩尔折射率: 98.769 cm^3
• 极化性: 42.975918 Å^3
• 极化表面积: 406.22 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%