(6R,7R)-2,4,7-trihydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2$l^{5},4$l^{5}-trioxadiphosphocane-2,4-dione

• ChemBase编号: 3593
• 分子式: C5H12O9P2
• 平均质量: 278.090902
• 单一同位素质量: 277.99565522
• SMILES: C[C@]1(CO)O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O
• Canonical SMILES: OC[C@@]1(C)O[P@](=O)(O)O[P@](=O)(OC[C@H]1O)O
• InChI: InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5-/m1/s1
• InChIKey: SFRQRNJMIIUYDI-RFZPGFLSSA-N

名称和登记号

名称

• IUPAC标准名: (6R,7R)-2,4,7-trihydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2$l^{5},4$l^{5}-trioxadiphosphocane-2,4-dione
• IUPAC传统名: (6R,7R)-2,4,7-trihydroxy-6-(hydroxymethyl)-6-methyl-1,3,5,2$l^{5},4$l^{5}-trioxadiphosphocane-2,4-dione
• 别名: 2c-Methyl-D-Erythritol 2,4-Cyclodiphosphate

登记号

• PubChem SID: 160967031; 46507462
• PubChem CID: 46936844

理论计算性质

JChem

• Acid pKa: 1.8052549
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -6.22792
• LogD (pH = 7.4): -6.58361
• Log P: -1.837599
• 摩尔折射率: 49.0836 cm^3
• 极化性: 20.76321 Å^3
• 极化表面积: 142.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.81
• LOG S: -1.11
• 溶解度: 2.14e+01 g/l

详细说明

DrugBank - DB03961

Drug information: experimental