dipotassium [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl phosphate

• ChemBase编号: 308892
• 分子式: C12H21K2O14P
• 平均质量: 498.457101
• 单一同位素质量: 497.99430534
• SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(=O)([O-])[O-])O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+].[K+]
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2O[C@H](COP(=O)([O-])[O-])[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O.[K+].[K+]
• InChI: InChI=1S/C12H23O14P.2K/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22;;/h3-19H,1-2H2,(H2,20,21,22);;/q;2*+1/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12-;;/m1../s1
• InChIKey: YKCUKYNZTFYPHM-CTDSUHBFSA-L

名称和登记号

名称

• IUPAC标准名: dipotassium [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl phosphate
• IUPAC传统名: dipotassium [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl phosphate
• 别名: TREHALOSE 6-PHOSPHATE DIPOTASSIUM SALT

登记号

• CAS号: 136632-28-5

理论计算性质

• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): -7.268887
• LogD (pH = 7.4): -8.359058
• Log P: -4.826941
• 摩尔折射率: 76.9662 cm^3
• 极化性: 33.349773 Å^3
• 极化表面积: 241.72 Å^2