[(1S)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethyl]phosphonic acid

• ChemBase编号: 3016
• 分子式: C10H18N2O8P2
• 平均质量: 356.206042
• 单一同位素质量: 356.05383881
• SMILES: C[C@@H](NCc1c(O)c(C)ncc1COP(=O)(O)O)P(=O)(O)O
• Canonical SMILES: Oc1c(C)ncc(c1CN[C@@H](P(=O)(O)O)C)COP(=O)(O)O
• InChI: InChI=1S/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/t7-/m0/s1
• InChIKey: WHDCJKAOZPBUAY-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: [(1S)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethyl]phosphonic acid
• IUPAC传统名: (1S)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethylphosphonic acid
• 别名: {1-[(3-Hydroxy-Methyl-5-Phosphonooxy-Methyl-Pyridin-4-Ylmethyl)-Amino]-Ethyl}-Phosphonic Acid

登记号

• PubChem SID: 46506756; 160966463
• PubChem CID: 445719

理论计算性质

JChem

• Acid pKa: -0.5967369
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -5.331352
• LogD (pH = 7.4): -6.796692
• Log P: -4.8599567
• 摩尔折射率: 76.7359 cm^3
• 极化性: 30.178606 Å^3
• 极化表面积: 169.44 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: -0.7
• LOG S: -1.95
• 溶解度: 3.98e+00 g/l

详细说明

DrugBank - DB03327

Drug information: experimental