CAS: 863329-64-0; (2R,3R,4R,5R)-5-(4-Benzamido-2-Oxopyrimidin-1(2H)-yl)-2-((Benzoyloxy)Methyl)-4-Hydroxy-4-Methyltetrahydrofuran-3-Yl Benzoate

英文名称(2R,3R,4R,5R)-5-(4-Benzamido-2-Oxopyrimidin-1(2H)-yl)-2-((Benzoyloxy)Methyl)-4-Hydroxy-4-Methyltetrahydrofuran-3-Yl Benzoate
中文名称(2R,3R,4R,5R)-5-(4-苯甲酰氨基-2-氧代嘧啶-1(2H)-基)-2-((苯甲酰氧基)甲基)-4-羟基-4-甲基四氢呋喃-3-基苯甲酸酯
IUPAC名称(2R,3R,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1(2H)-yl)-2-((benzoyloxy)methyl)-4-hydroxy-4-methyltetrahydrofuran-3-yl benzoate
其它别名索非布韦杂质92; (2R,3R,4R,5R)-5-(4-苯甲酰氨基-2-氧代嘧啶-1(2H) - 基)-2 - ((苯; Sofosbuvir Impurity 27/(2R,3R,4R,5R)-5-(4-Benzamido-2-Oxopyrimidin-1(2H)-yl)-2-((Benzoyloxy)Methyl)-4-Hydroxy-4-Methyltetrahydrofuran-3-Yl Benzoate
CAS编号863329-64-0
MFCD编号:MFCD26961021
分子式:C31H27N3O8分子量:569.57
产品CID: 1864528
产品分类有机原料→生命科学→核苷&核苷酸→核苷、脱氧核苷及其他核苷

相似结构搜索
InChIKey: HDORPKUMVBVUIY-RDWHIKKYSA-N
InChI=1S/C31H27N3O8/c1-31(39)25(42-28(37)22-15-9-4-10-16-22)23(19-40-27(36)21-13-7-3-8-14-21)41-29(31)34-18-17-24(33-30(34)38)32-26(35)20-11-5-2-6-12-20/h2-18,23,25,29,39
计算化学: 氢键受体数10.0氢键供体数2.0可旋转键数8.0

相似化合物

863329-62-8 1496551-70-2 817204-32-3

物理性质

熔点176.7-179.1 °C
沸点176.7-179.1 °C(Solv: ethanol (64-17-5))
密度1.36±0.1 g/cm3(预测)
pKa:8.60±0.20(预测)
PSA:146.05
LogP:3.2266
储存条件2-8°C

MSDS等安全信息

GHS符号GHS07
警示词Warning
危险描述H302-H315-H319-H335
防范说明P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
安全声明H303+H313+H333

上下游产品

4-benzoyl-1-(2-C-methyl-3,5-di-O-benzoyl-β-D-arabinofuranosyl)cytosineN4-benzoyl-1-(2-C-methyl-3,5-di-O-benzoyl-β-D-arabinofuranosyl)cytosine 4-benzoyl-2'-C-methyl-β-D-arabinofuranosylcytosineN4-benzoyl-2'-C-methyl-β-D-arabinofuranosylcytosine benzoyl chloride 4-benzoyl-1-[2-C-methyl-3,5-O-(tetraisopropyldisiloxane-1,3-diyl)-β-D-arabinofuranosyl]cytosineN4-benzoyl-1-[2-C-methyl-3,5-O-(tetraisopropyldisiloxane-1,3-diyl)-β-D-arabinofuranosyl]cytosineN-(1-((2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyltetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)benzamide

合成工艺路线路线简述

98-88-4 + 817204-35-6 = 863329-64-0 + 817204-32-3 + 863329-63-9
反应条件:1.1 Solvents: Pyridine; Rt -> 0 °C; 10 Min,0 °C; 1.5 H2.1 Reagents: (Diethylamino)Sulfur Trifluoride Solvents: Toluene; -20 °C; 1 H
标题:Design,Synthesis,And Antiviral Activity Of 2'-Deoxy-2'-Fluoro-2'-C-Methyl-Cytidine,A Potent Inhibitor Of Hepatitis C Virus Replication
作者:Clark,Jeremy L.; Et Al
参考文献:Journal Of Medicinal Chemistry 日期:2005 卷标:48(17) 页码:5504-5508]

13154-24-0 + 93-97-0 + 65-46-3 = 863329-64-0 + 817204-32-3 + 863329-63-9
反应条件:1.1 Solvents: Dimethylformamide; Rt1.2 Solvents: Dimethylformamide; Rt1.3 Reagents: Dimethyl Sulfoxide,Triethylamine,Trifluoroacetic Anhydride Solvents: Dimethyl Sulfoxide; Rt -> -15 °C2.1 Solvents: Diethyl Ether; Rt -> -78 °C; 1 H,-78 °C; 2 H,-78 °C2.2 Reagents: Ammonium Chloride Solvents: Water3.1 Reagents: Acetic Acid,Tetrabutylammonium Fluoride Solvents: Tetrahydrofuran; 0.75 H,Rt4.1 Solvents: Pyridine; Rt -> 0 °C; 10 Min,0 °C; 1.5 H5.1 Reagents: (Diethylamino)Sulfur Trifluoride Solvents: Toluene; -20 °C; 1 H
标题:Design,Synthesis,And Antiviral Activity Of 2'-Deoxy-2'-Fluoro-2'-C-Methyl-Cytidine,A Potent Inhibitor Of Hepatitis C Virus Replication
作者:Clark,Jeremy L.; Et Al
参考文献:Journal Of Medicinal Chemistry 日期:2005 卷标:48(17) 页码:5504-5508]

863329-62-8 = 863329-64-0 + 817204-32-3 + 863329-63-9
反应条件:1.1 Reagents: (Diethylamino)Sulfur Trifluoride Solvents: Toluene; -20 °C; 1 H
标题:Design,Synthesis,And Antiviral Activity Of 2'-Deoxy-2'-Fluoro-2'-C-Methyl-Cytidine,A Potent Inhibitor Of Hepatitis C Virus Replication
作者:Clark,Jeremy L.; Et Al
参考文献:Journal Of Medicinal Chemistry 日期:2005 卷标:48(17) 页码:5504-5508]

817204-34-5 = 863329-64-0 + 817204-32-3 + 863329-63-9
反应条件:1.1 Reagents: Acetic Acid,Tetrabutylammonium Fluoride Solvents: Tetrahydrofuran; 0.75 H,Rt2.1 Solvents: Pyridine; Rt -> 0 °C; 10 Min,0 °C; 1.5 H3.1 Reagents: (Diethylamino)Sulfur Trifluoride Solvents: Toluene; -20 °C; 1 H
标题:Design,Synthesis,And Antiviral Activity Of 2'-Deoxy-2'-Fluoro-2'-C-Methyl-Cytidine,A Potent Inhibitor Of Hepatitis C Virus Replication
作者:Clark,Jeremy L.; Et Al
参考文献:Journal Of Medicinal Chemistry 日期:2005 卷标:48(17) 页码:5504-5508]

119411-03-9 + 917-54-4 = 863329-64-0 + 817204-32-3 + 863329-63-9
反应条件:1.1 Solvents: Diethyl Ether; Rt -> -78 °C; 1 H,-78 °C; 2 H,-78 °C1.2 Reagents: Ammonium Chloride Solvents: Water2.1 Reagents: Acetic Acid,Tetrabutylammonium Fluoride Solvents: Tetrahydrofuran; 0.75 H,Rt3.1 Solvents: Pyridine; Rt -> 0 °C; 10 Min,0 °C; 1.5 H4.1 Reagents: (Diethylamino)Sulfur Trifluoride Solvents: Toluene; -20 °C; 1 H
标题:Design,Synthesis,And Antiviral Activity Of 2'-Deoxy-2'-Fluoro-2'-C-Methyl-Cytidine,A Potent Inhibitor Of Hepatitis C Virus Replication
作者:Clark,Jeremy L.; Et Al
参考文献:Journal Of Medicinal Chemistry 日期:2005 卷标:48(17) 页码:5504-5508