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

• ChemBase编号: 3125
• 分子式: C19H24N7O12P
• 平均质量: 573.407321
• 单一同位素质量: 573.12205587
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)O[C@@H]2[C@@H](O)[C@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O[P@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2N)O)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N7O12P/c20-15-10-16(22-5-21-15)26(6-23-10)17-13(31)11(29)8(37-17)4-35-39(33,34)38-14-12(30)7(3-27)36-18(14)25-2-1-9(28)24-19(25)32/h1-2,5-8,11-14,17-18,27,29-31H,3-4H2,(H,33,34)(H2,20,21,22)(H,24,28,32)/t7-,8-,11-,12-,13+,14+,17+,18+/m0/s1
• InChIKey: QARCCHXXGAIRFS-YZCDDZTHSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R,3R,4S,5S)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy})phosphinic acid
• IUPAC传统名: [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy[(2R,3R,4S,5S)-2-(2,4-dioxo-3H-pyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyphosphinic acid
• 别名: Uridylyl-2'-5'-Phospho-Adenosine

登记号

• PubChem SID: 46505101; 160966569
• PubChem CID: 46936679

理论计算性质

JChem

• Acid pKa: 1.7708067
• 质子受体: 14
• 质子供体: 7
• LogD (pH = 5.5): -6.1473947
• LogD (pH = 7.4): -6.1124215
• Log P: -6.233301
• 摩尔折射率: 122.8551 cm^3
• 极化性: 48.813793 Å^3
• 极化表面积: 274.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.49
• LOG S: -2.22
• 溶解度: 3.49e+00 g/l

详细说明

DrugBank - DB03447

Drug information: experimental