(2S,3S,4R,5R,6S)-2-[(dimethoxyphosphoryl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 3073
• 分子式: C8H18NO8P
• 平均质量: 287.204181
• 单一同位素质量: 287.07700317
• SMILES: COP(=O)(N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC
• Canonical SMILES: OC[C@@H]1O[C@H](NP(=O)(OC)OC)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C8H18NO8P/c1-15-18(14,16-2)9-8-7(13)6(12)5(11)4(3-10)17-8/h4-8,10-13H,3H2,1-2H3,(H,9,14)/t4-,5-,6+,7-,8-/m0/s1
• InChIKey: LJBUJRWZZYUNKX-RLMOJYMMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,5R,6S)-2-[(dimethoxyphosphoryl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2S,3S,4R,5R,6S)-2-[(dimethoxyphosphoryl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: (3,4,5-Trihydroxy-6-Hydroxymethyl-Tetrahydro-Pyran-2-Yl)-Phosphoramidic Acid Dimethyl Ester

登记号

• PubChem SID: 160966518; 46504665
• PubChem CID: 46936658

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.331854
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -3.0293446
• LogD (pH = 7.4): -3.0293493
• Log P: -3.0293443
• 摩尔折射率: 57.7107 cm^3
• 极化性: 24.176212 Å^3
• 极化表面积: 137.71 Å^2
• 可自由旋转的化学键: 5

ALOGPS 2.1

• 溶解度: 3.26e+01 g/l
• Log P: -2.26
• LOG S: -0.95

详细说明

DrugBank - DB03392

Drug information: experimental