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

• ChemBase编号: 3243
• 分子式: C6H13O9P
• 平均质量: 260.135781
• 单一同位素质量: 260.02971863
• SMILES: O[C@H](COP(=O)(O)O)[C@H](O)[C@H](O)[C@@H](O)C=O
• Canonical SMILES: O=C[C@@H]([C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)O
• InChI: InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6-/m0/s1
• InChIKey: VFRROHXSMXFLSN-KCDKBNATSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}phosphonic acid
• IUPAC传统名: glucose-6-phosphate
• 别名: Glucose-6-Phosphate

登记号

• CAS号: 56-73-5
• PubChem SID: 160966685; 46508559
• PubChem CID: 3034794

理论计算性质

JChem

• Acid pKa: 1.4919091
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -6.09798
• LogD (pH = 7.4): -6.990311
• Log P: -3.6919265
• 摩尔折射率: 48.2185 cm^3
• 极化性: 19.885412 Å^3
• 极化表面积: 164.75 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: -1.85
• LOG S: -1.08
• 溶解度: 2.17e+01 g/l

详细说明

DrugBank - DB03581

• Drug Groups: experimental
• Description: An ester of glucose with phosphoric acid, made in the course of glucose metabolism by mammalian and other cells. It is a normal constituent of resting muscle and probably is in constant equilibrium with fructose-6-phosphate. (Stedman, 26th ed)