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

• ChemBase编号: 1563
• 分子式: C19H25N7O15P2
• 平均质量: 653.387222
• 单一同位素质量: 653.0883864
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2OP(=O)(O)O)n2ccc(=O)[nH]c2=O)[C@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O)O)O)n1cnc2c1ncnc2N
• InChI: InChI=1S/C19H25N7O15P2/c20-15-10-16(22-5-21-15)26(6-23-10)18-11(29)13(7(3-27)38-18)41-43(35,36)37-4-8-14(40-42(32,33)34)12(30)17(39-8)25-2-1-9(28)24-19(25)31/h1-2,5-8,11-14,17-18,27,29-30H,3-4H2,(H,35,36)(H2,20,21,22)(H,24,28,31)(H2,32,33,34)/t7-,8-,11+,12+,13-,14-,17+,18+/m0/s1
• InChIKey: FZCSEXOMUJFOHQ-GSYYSYIHSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-2-{[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl)oxy]methyl}-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
• IUPAC传统名: [(2S,3R,4R,5R)-2-[({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy(hydroxy)phosphoryl}oxy)methyl]-5-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid
• 别名: Adenylyl-3'-5'-Phospho-Uridine-3'-Monophosphate

登记号

• PubChem SID: 46508572; 160965020
• PubChem CID: 46936217

理论计算性质

JChem

• Acid pKa: 0.8209601
• 质子受体: 16
• 质子供体: 8
• LogD (pH = 5.5): -8.784407
• LogD (pH = 7.4): -10.069168
• Log P: -7.263925
• 摩尔折射率: 133.728 cm^3
• 极化性: 53.401276 Å^3
• 极化表面积: 320.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.79
• LOG S: -2.25
• 溶解度: 3.64e+00 g/l

详细说明

DrugBank - DB01792

Drug information: experimental