{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({[(2S,3R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

• ChemBase编号: 2884
• 分子式: C19H27N7O20P4
• 平均质量: 797.347624
• 单一同位素质量: 797.02613282
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@@H]2C[C@@H](O[C@H]2COP(=O)(O)O)n2ccc(=O)[nH]c2=O)[C@H](OP(=O)(O)O)[C@H]1O
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)[C@H]1C[C@H]([C@@H](O1)COP(=O)(O)O)O[P@](=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O
• InChI: InChI=1S/C19H27N7O20P4/c20-16-13-17(22-6-21-16)26(7-23-13)18-14(28)15(45-48(33,34)35)10(43-18)5-41-49(36,37)46-50(38,39)44-8-3-12(25-2-1-11(27)24-19(25)29)42-9(8)4-40-47(30,31)32/h1-2,6-10,12,14-15,18,28H,3-5H2,(H,36,37)(H,38,39)(H2,20,21,22)(H,24,27,29)(H2,30,31,32)(H2,33,34,35)/t8-,9+,10+,12-,14-,15+,18-/m1/s1
• InChIKey: JIAJERGOUFOENU-WEVDFKDHSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({[(2S,3R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-[(phosphonooxy)methyl]oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
• IUPAC传统名: @U-pi-a-pi
• 别名: U-Pi-a-Pi

登记号

• PubChem SID: 46505448; 160966331
• PubChem CID: 46936598

理论计算性质

JChem

• Acid pKa: 0.674926
• 质子受体: 19
• 质子供体: 9
• LogD (pH = 5.5): -12.938296
• LogD (pH = 7.4): -15.618454
• Log P: -6.0612345
• 摩尔折射率: 153.9631 cm^3
• 极化性: 62.071888 Å^3
• 极化表面积: 393.53 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.57
• LOG S: -2.19
• 溶解度: 5.12e+00 g/l

详细说明

DrugBank - DB03186

Drug information: experimental