863329-63-9 ((N4,3',5'-Tribenzoyl,2'-deoxy-2'-methylene Cytidine)

快速询单

结构式：

N4,3',5'-Tribenzoyl,2'-deoxy-2'-methylene CytidineMOL文件

CAS号：

863329-63-9

英文名称：

N4,3',5'-Tribenzoyl,2'-deoxy-2'-methylene Cytidine

分子式：

C₃₁H₂₅N₃O₇

分子量：

551.546108007431

API：

Sofosbuvir

N4,3',5'-Tribenzoyl,2'-deoxy-2'-methylene Cytidine(863329-63-9)名称与标识符

名称

英文别名：

Cytidine, N-benzoyl-2^-deoxy-2^-methylene-,3^,5^-?dibenzoate(9CI);N-Benzoyl-2'-deoxy-2'-methylenecytidine 3',5'-Dibenzoate;C12689;AKOS027255139;N4,3',5'-Tribenzoyl,2'-deoxy-2'-methylene Cytidine; Cytidine, N-benzoyl-2'-deoxy-2'-methylene-, 3',5'-dibenzoate (9CI);Sofosbuvir Impurity 4;(2R,3S,5R)-5-(4-Benzamido-2-oxopyrimidin-1(2H)-yl)-2-((benzoyloxy)methyl)-4-methylenetetrahydrofuran-3-ylbenzoate;863329-63-9;Cytidine, N-benzoyl-2^-deoxy-2^-methylene-,3^,5^-dibenzoate(9CI);N4,3',5'-Tribenzoyl,2'-deoxy-2'-methylene Cytidine;(2R,3S,5R)-5-(4-benzamido-2-oxo-1,2-dihydropyrimidin-1-yl)-2-[(benzoyloxy)methyl]-4-methylideneoxolan-3-yl benzoate;(2R,3S,5R)-5-(4-Benzamido-2-oxopyrimidin-1(2H)-yl)-2-((benzoyloxy)methyl)-4-methylenetetrahydrofuran-3-yl benzoate;[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-methylideneoxolan-2-yl]methyl benzoate;CS-M2329;CS-14715;

标识符

MDL：

MFCD26961022

InChIKey：

GYBGOHQHURYWRS-MAARLIENSA-N

Inchi：

1S/C31H25N3O7/c1-20-26(41-30(37)23-15-9-4-10-16-23)24(19-39-29(36)22-13-7-3-8-14-22)40-28(20)34-18-17-25(33-31(34)38)32-27(35)21-11-5-2-6-12-21/h2-18,24,26,28H,1,19H2,(H,32,33,35,38)/t24-,26+,28-/m1/s1

SMILES：

C=C1[C@H](OC(C2C=CC=CC=2)=O)[C@@H](COC(C2C=CC=CC=2)=O)O[C@H]1N1C=CC(NC(C2C=CC=CC=2)=O)=NC1=O

N4,3',5'-Tribenzoyl,2'-deoxy-2'-methylene Cytidine(863329-63-9)物化性质

实验特性

密度 : 1.3±0.1 g/cm3

计算特性

精确分子量 : 551.16925015g/mol
氢键供体数量 : 1
氢键受体数量 : 10
可旋转化学键数量 : 10
同位素质量 : 551.16925015g/mol
重原子数量 : 41
复杂度 : 1070
同位素原子数量 : 0
确定原子立构中心数量 : 3
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 3.7
拓扑分子极性表面积 : 124Å²

N4,3',5'-Tribenzoyl,2'-deoxy-2'-methylene Cytidine(863329-63-9)安全信息

安全说明： H303+H313+H333
危害声明：H303+H313+H333
警示性声明：P264+P280+P305+P351+P338+P337+P313
储存条件： storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years)
信号词： warning

N4,3',5'-Tribenzoyl,2'-deoxy-2'-methylene Cytidine(863329-63-9)推荐厂家更多厂家(10)

公司名称	手机号/电话	联系人	QQ	询单
上海柯维化学技术有限公司	18901607656 021-64609169	白荷	3428632096	询单
上海源叶生物科技有限公司	15026964105 15026964105	汤思磊	2881489226	询单
湖北瑞诺医药科技有限公司	13165688766	汪经理	3008058303	询单
上海瀚思化工有限公司	18939883912 021-34536277	顾经理	3003949364	询单
深圳振强生物技术有限公司	13670046396 86-755-66853366	颜经理	2851296953	询单
金锦乐（湖南）化学有限公司		金锦乐	1226360695	询单
江苏艾康生物医药研发有限公司	18795912720 025-66061636	杨情情	3004779232	询单
湖北扬信医药科技有限公司	18071854684 0714-3999001	程舒畅	2885409691	询单
杭州六可生物科技有限公司	15658003402 0086-571-86912261	Susan	3671025517	询单
上海吉至生化科技有限公司	18117592386 021-57481218	吉至试剂	3007522982	询单

N4,3',5'-Tribenzoyl,2'-deoxy-2'-methylene Cytidine(863329-63-9)合成路线

合成路线：1 步

_19%

反应条件：

1.1 Reagents: (Diethylamino)sulfur trifluoride Solvents: Toluene ; -20 °C; 1 h

参考文献：

Design, Synthesis, and Antiviral Activity of 2'-Deoxy-2'-fluoro-2'-C-methyl-cytidine, a Potent Inhibitor of Hepatitis C Virus Replication

Clark, Jeremy L.; et al, Journal of Medicinal Chemistry, 2005, 48(17), 5504-5508

合成路线：2 步

反应条件：

1.1 Solvents: Pyridine ; rt → 0 °C; 10 min, 0 °C; 1.5 h
2.1 Reagents: (Diethylamino)sulfur trifluoride Solvents: Toluene ; -20 °C; 1 h

参考文献：

Design, Synthesis, and Antiviral Activity of 2'-Deoxy-2'-fluoro-2'-C-methyl-cytidine, a Potent Inhibitor of Hepatitis C Virus Replication

Clark, Jeremy L.; et al, Journal of Medicinal Chemistry, 2005, 48(17), 5504-5508

合成路线：3 步

反应条件：

1.1 Reagents: Acetic acid , Tetrabutylammonium fluoride Solvents: Tetrahydrofuran ; 0.75 h, rt
2.1 Solvents: Pyridine ; rt → 0 °C; 10 min, 0 °C; 1.5 h
3.1 Reagents: (Diethylamino)sulfur trifluoride Solvents: Toluene ; -20 °C; 1 h

参考文献：

Design, Synthesis, and Antiviral Activity of 2'-Deoxy-2'-fluoro-2'-C-methyl-cytidine, a Potent Inhibitor of Hepatitis C Virus Replication

Clark, Jeremy L.; et al, Journal of Medicinal Chemistry, 2005, 48(17), 5504-5508

合成路线：4 步

反应条件：

1.1 Solvents: Diethyl ether ; rt → -78 °C; 1 h, -78 °C; 2 h, -78 °C
1.2 Reagents: Ammonium chloride Solvents: Water
2.1 Reagents: Acetic acid , Tetrabutylammonium fluoride Solvents: Tetrahydrofuran ; 0.75 h, rt
3.1 Solvents: Pyridine ; rt → 0 °C; 10 min, 0 °C; 1.5 h
4.1 Reagents: (Diethylamino)sulfur trifluoride Solvents: Toluene ; -20 °C; 1 h

参考文献：

Design, Synthesis, and Antiviral Activity of 2'-Deoxy-2'-fluoro-2'-C-methyl-cytidine, a Potent Inhibitor of Hepatitis C Virus Replication

Clark, Jeremy L.; et al, Journal of Medicinal Chemistry, 2005, 48(17), 5504-5508

合成路线：5 步

反应条件：

1.1 Solvents: Dimethylformamide ; rt
1.2 Solvents: Dimethylformamide ; rt
1.3 Reagents: Dimethyl sulfoxide , Triethylamine , Trifluoroacetic anhydride Solvents: Dimethyl sulfoxide ; rt → -15 °C
2.1 Solvents: Diethyl ether ; rt → -78 °C; 1 h, -78 °C; 2 h, -78 °C
2.2 Reagents: Ammonium chloride Solvents: Water
3.1 Reagents: Acetic acid , Tetrabutylammonium fluoride Solvents: Tetrahydrofuran ; 0.75 h, rt
4.1 Solvents: Pyridine ; rt → 0 °C; 10 min, 0 °C; 1.5 h
5.1 Reagents: (Diethylamino)sulfur trifluoride Solvents: Toluene ; -20 °C; 1 h

参考文献：

Design, Synthesis, and Antiviral Activity of 2'-Deoxy-2'-fluoro-2'-C-methyl-cytidine, a Potent Inhibitor of Hepatitis C Virus Replication

Clark, Jeremy L.; et al, Journal of Medicinal Chemistry, 2005, 48(17), 5504-5508

N4,3',5'-Tribenzoyl,2'-deoxy-2'-methylene Cytidine(863329-63-9)参考资料

Reaxys RN：

PubChem CID：

11786168

81597-51-5(5-溴-4-甲基-2-噻吩磺酰氯) 816-16-0(2-Ethylpentanoic acid methyl ester) 81592-99-6(5-(氨基羰基)-2-甲氧基苯磺酰氯) 81597-52-6(5-Bromo-N-methyl-2-thiophenesulfonamide) 81633-30-9(Ethyl 4-methyl-2-thioxo-1,2-dihydro-5-pyrimidinecarboxylate) 81660-73-3(异烟酸叔丁酯) 817209-46-4(辛诺林，4-氯-7-硝基-) 80904-75-2(3-(hydroxymethyl)-2H-furan-5-one)

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863329-63-9 ((N4,3',5'-Tribenzoyl,2'-deoxy-2'-methylene Cytidine)

N4,3',5'-Tribenzoyl,2'-deoxy-2'-methylene Cytidine(863329-63-9)名称与标识符

名称

标识符

N4,3',5'-Tribenzoyl,2'-deoxy-2'-methylene Cytidine(863329-63-9)物化性质

实验特性

计算特性

N4,3',5'-Tribenzoyl,2'-deoxy-2'-methylene Cytidine(863329-63-9)安全信息

N4,3',5'-Tribenzoyl,2'-deoxy-2'-methylene Cytidine(863329-63-9)推荐厂家 更多厂家(10)

N4,3',5'-Tribenzoyl,2'-deoxy-2'-methylene Cytidine(863329-63-9)合成路线

N4,3',5'-Tribenzoyl,2'-deoxy-2'-methylene Cytidine(863329-63-9)参考资料

目录

N4,3',5'-Tribenzoyl,2'-deoxy-2'-methylene Cytidine(863329-63-9)推荐厂家更多厂家(10)