{[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-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: 4086
• 分子式: C19H24N7O13P
• 平均质量: 589.406721
• 单一同位素质量: 589.11697049
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H](CO[P@](=O)(O)O[C@@H]3[C@@H](O)[C@H](CO)O[C@H]3n3ccc(=O)[nH]c3=O)[C@H](O)[C@H]2O)c(=O)[nH]1
• 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)n1cnc2c1nc(N)[nH]c2=O)O)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N7O13P/c20-18-23-14-9(15(32)24-18)21-5-26(14)16-12(31)10(29)7(38-16)4-36-40(34,35)39-13-11(30)6(3-27)37-17(13)25-2-1-8(28)22-19(25)33/h1-2,5-7,10-13,16-17,27,29-31H,3-4H2,(H,34,35)(H,22,28,33)(H3,20,23,24,32)/t6-,7-,10-,11-,12+,13+,16+,17+/m0/s1
• InChIKey: DFYLLEBFVZTKHD-BWDUBGIRSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,3R,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-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-(2-amino-6-oxo-1H-purin-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: Phosphoric Acid-2'-[2'-Deoxy-Uridine]Ester-5'-Guanosine Ester

登记号

• PubChem SID: 46507020; 160967519
• PubChem CID: 46936994

理论计算性质

JChem

• Acid pKa: 2.0114381
• 质子受体: 14
• 质子供体: 8
• LogD (pH = 5.5): -6.680069
• LogD (pH = 7.4): -6.7270517
• Log P: -4.5390987
• 摩尔折射率: 124.2806 cm^3
• 极化性: 48.6348 Å^3
• 极化表面积: 289.85 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: -1.78
• LOG S: -2.12
• 溶解度: 4.47e+00 g/l

详细说明

DrugBank - DB04514

Drug information: experimental