{[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]oxy}phosphonic acid

• ChemBase编号: 1928
• 分子式: C6H15O9P
• 平均质量: 262.151661
• 单一同位素质量: 262.04536869
• SMILES: OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
• Canonical SMILES: OC[C@H]([C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)O
• InChI: InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5+,6+/m1/s1
• InChIKey: GACTWZZMVMUKNG-ZXXMMSQZSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]oxy}phosphonic acid
• IUPAC传统名: sorbitol 6-phosphate
• 别名: D-Fructose-6-Phosphate (Open Form); D-glucitol-6-phosphate; 1-O-phosphono-D-glucitol; Sorbitol 6-phosphate

登记号

• CAS号: 20479-58-7
• PubChem SID: 46508367; 160965383; 46508732
• PubChem CID: 14620017

理论计算性质

JChem

• Acid pKa: 1.4919441
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): -6.259634
• LogD (pH = 7.4): -7.1519256
• Log P: -3.8535848
• 摩尔折射率: 49.2765 cm^3
• 极化性: 20.401186 Å^3
• 极化表面积: 167.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.32
• LOG S: -0.99
• 溶解度: 2.66e+01 g/l

详细说明

DrugBank - DB02171

Drug information: experimental

DrugBank - DB02548

Drug information: experimental