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

• ChemBase编号: 2182
• 分子式: C6H16NO8P
• 平均质量: 261.166901
• 单一同位素质量: 261.06135311
• SMILES: N[C@H](CO)[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)N
• InChI: InChI=1S/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/t3-,4-,5+,6+/m1/s1
• InChIKey: LBNVXZROMBUNNQ-ZXXMMSQZSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R,3R,4S,5R)-5-amino-2,3,4,6-tetrahydroxyhexyl]oxy}phosphonic acid
• IUPAC传统名: [(2R,3R,4S,5R)-5-amino-2,3,4,6-tetrahydroxyhexyl]oxyphosphonic acid
• 别名: 2-Deoxy-2-Amino Glucitol-6-Phosphate

登记号

• PubChem SID: 160965635; 46505743
• PubChem CID: 46936387

理论计算性质

JChem

• Acid pKa: 1.49205
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): -5.0099707
• LogD (pH = 7.4): -5.917061
• Log P: -4.9726324
• 摩尔折射率: 50.934 cm^3
• 极化性: 21.17585 Å^3
• 极化表面积: 173.7 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: -2.7
• LOG S: -1.01
• 溶解度: 2.55e+01 g/l

详细说明

DrugBank - DB02445

Drug information: experimental