91713-46-1 (盐酸伐昔洛韦中间体BVG,3,5-O-Ditoluoyl 6-Chloropurine-9-β-D-deoxyriboside)

快速询单

结构式：

盐酸伐昔洛韦中间体BVGMOL文件

CAS号：

91713-46-1

中文名称：

盐酸伐昔洛韦中间体BVG

英文名称：

3,5-O-Ditoluoyl 6-Chloropurine-9-β-D-deoxyriboside

分子式：

C₂₆H₂₃ClN₄O₅

分子量：

506.937625169754

盐酸伐昔洛韦中间体BVG(91713-46-1)名称与标识符

名称

中文别名：

6-氯-9-(2 -脱氧-3 ,5 -二-对甲基苯酰基-β-呋喃核糖基)嘌呤;6-氯-9-(2'-脱氧-3',5'-二-对甲基苯酰基-Β-呋喃核糖基)嘌呤;盐酸伐昔洛韦中间体BVG;

英文别名：

9H-Purine,6-chloro-9-[2-deoxy-3,5-bis-O-(4-methylbenzoyl)-b-D-erythro-pentofuranosyl]-;3,5-O-Ditoluoyl 6-Chloropurine-9-β-D-deoxyriboside;[5-(6-chloropurin-9-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate;6-CHLORO-9-(3,5-O-DI(P-TOLUOYL)-BETA-D-2-DEOXYRIBOFURANOSYL) PURINE;6-Chloro-9-[2-deoxy-3,5-bis-O-(4-methylbenzoyl)-β-D-erythro-pentofuranosyl]-9H-purine (ACI);91713-46-1;DTXSID80550699;6-Chloro-9-(2'-deoxy-3',5'-di-O-toluoyl-b-ribofuranosyl)purine;(2R,3S,5S)-5-(6-chloro-9H-purin-9-yl)-2-[(4-methylbenzoyloxy)methyl]oxolan-3-yl 4-methylbenzoate;6-Chloro-9-[2-deoxy-3,5-bis-O-(4-methylbenzoyl)pentofuranosyl]-9H-purine;

标识符

InChIKey：

NSOAHTMBUMXVAF-PWRODBHTSA-N

Inchi：

1S/C26H23ClN4O5/c1-15-3-7-17(8-4-15)25(32)34-12-20-19(36-26(33)18-9-5-16(2)6-10-18)11-21(35-20)31-14-30-22-23(27)28-13-29-24(22)31/h3-10,13-14,19-21H,11-12H2,1-2H3/t19-,20+,21+/m0/s1

SMILES：

O([C@@H]1[C@@H](COC(C2C=CC(C)=CC=2)=O)O[C@@H](N2C=NC3C(=NC=NC2=3)Cl)C1)C(C1C=CC(C)=CC=1)=O

盐酸伐昔洛韦中间体BVG(91713-46-1)物化性质

实验特性

LogP : 4.46660
PSA : 105.43000
沸点 : 684.5±65.0 °C at 760 mmHg
熔点 : NA
蒸气压 : 0.0±2.1 mmHg at 25°C
闪点 : Not available
溶解度 : Chloroform, Dichloromethane, Ethyl Acetate
密度 : 1.4±0.1 g/cm3

计算特性

精确分子量 : 506.13600
氢键供体数量 : 0
氢键受体数量 : 8
可旋转化学键数量 : 8
同位素质量 : 506.1356975g/mol
重原子数量 : 36
复杂度 : 773
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 3
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） : 5.6
拓扑分子极性表面积 : 105Å²

盐酸伐昔洛韦中间体BVG(91713-46-1)安全信息

盐酸伐昔洛韦中间体BVG(91713-46-1)推荐厂家更多厂家(9)

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盐酸伐昔洛韦中间体BVG(91713-46-1)合成路线

合成路线：1 步

87-42-3

4330-21-6

_75%

91713-46-1

反应条件：

1.1 Reagents: Sodium hydride Solvents: Tetrahydrofuran ; 1 h, rt
1.2 overnight, rt

参考文献：

Designer Fluorescent Adenines Enable Real-Time Monitoring of MUTYH Activity

Zhu, Ru-Yi ; et al, ACS Central Science, 2020, 6(10), 1735-1742

合成路线：1 步

87-42-3

4330-21-6

_55%

91713-46-1

反应条件：

1.1 Reagents: Sodium hydride Solvents: Acetonitrile ; 40 min, rt
1.2 0.33 h, rt; 8 h, rt

参考文献：

Polymerization Past the N2-Isopropylguanine and the N6-Isopropyladenine DNA Lesions with the Translesion Synthesis DNA Polymerases η and ι and the Replicative DNA Polymerase α

Perrino, Fred W.; et al, Chemical Research in Toxicology, 2005, 18(9), 1451-1461

合成路线：1 步

87-42-3

4330-21-6

_48%

91713-46-1

参考文献：

Compatibility of magnet wire insulations with various fluid environments

Brown, Michael; et al, Proceedings of the Electrical/Electronics Insulation Conference, 1991, 20, 129-35

合成路线：1 步

756494-13-0

_60%

91713-46-1

反应条件：

1.1 Reagents: Benzyltriethylammonium chloride , N,N-Dimethylaniline , Phosphorus oxychloride Solvents: Acetonitrile ; 80 °C; 10 min, 80 °C

参考文献：

SNAr Iodination of 6-Chloropurine Nucleosides: Aromatic Finkelstein Reactions at Temperatures Below -40 °C

Liu, Jiangqiong; et al, Organic Letters, 2004, 6(17), 2917-2919

合成路线：1 步

87-42-3

3601-89-6

_59%

91713-46-1

反应条件：

1.1 Reagents: Sodium hydride Solvents: Acetonitrile ; 30 min, rt
1.2 30 min, rt; 15 h, rt

参考文献：

Synthesis of 2' -deoxyadenosine

Jiang, Zhongliang; et al, Tongji Daxue Xuebao, 2007, 35(9), 1264-1268

合成路线：1 步

87-42-3

3601-89-6

91713-46-1

参考文献：

Mechanisms for the solvolytic decompositions of nucleoside analogs. Part XXI. Acidic hydrolysis of 6-substituted 9-(2-deoxy-β-D-erythro-pentofuranosyl)purines and their 9-(1-alkoxyethyl) counterparts: kinetics and mechanism

Oivanen, Mikko; et al, Tetrahedron, 1987, 43(6), 1133-40

合成路线：1 步

91713-46-1

参考文献：

Facile stereospecific synthesis of α-anomeric 2'-deoxynucleosides

Shinozuka, Kazuo; et al, Heterocycles, 1992, 34(11), 2117-21

合成路线：2 步

4330-34-1

91713-46-1

反应条件：

1.1 Reagents: Hydrochloric acid Solvents: Acetic acid ; rt → 10 °C; 10 min, 10 °C; 30 min, 10 °C
2.1 Reagents: Sodium hydride Solvents: Acetonitrile ; 30 min, rt
2.2 30 min, rt; 15 h, rt

参考文献：

Synthesis of 2' -deoxyadenosine

Jiang, Zhongliang; et al, Tongji Daxue Xuebao, 2007, 35(9), 1264-1268

合成路线：2 步

68-94-0

91713-46-1

反应条件：

1.1 Reagents: Phosphorus oxychloride Solvents: N,N-Diethylaniline ; 10 min, rt → reflux
1.2 Reagents: Water ; cooled
1.3 Reagents: Sodium hydroxide Solvents: Water ; 30 min, pH 11
1.4 Reagents: Hydrochloric acid Solvents: Water ; overnight, pH 1 - 1.5, cooled
2.1 Reagents: Sodium hydride Solvents: Acetonitrile ; 30 min, rt
2.2 30 min, rt; 15 h, rt

参考文献：

Synthesis of 2' -deoxyadenosine

Jiang, Zhongliang; et al, Tongji Daxue Xuebao, 2007, 35(9), 1264-1268

合成路线：2 步

890-38-0

874-60-2

91713-46-1

反应条件：

1.1 Solvents: Pyridine ; 40 °C; 2 h, 40 °C; overnight, rt
1.2 Reagents: Sodium bicarbonate Solvents: Water
2.1 Reagents: Benzyltriethylammonium chloride , N,N-Dimethylaniline , Phosphorus oxychloride Solvents: Acetonitrile ; 80 °C; 10 min, 80 °C

参考文献：

SNAr Iodination of 6-Chloropurine Nucleosides: Aromatic Finkelstein Reactions at Temperatures Below -40 °C

Liu, Jiangqiong; et al, Organic Letters, 2004, 6(17), 2917-2919

合成路线：3 步

反应条件：

1.1 Reagents: Hydrochloric acid Solvents: Methanol ; rt; 30 min, rt
1.2 Reagents: Silver carbonate ; rt
1.3 Solvents: Pyridine ; rt → 5 °C; 0 - 5 °C; overnight, 40 - 50 °C
1.4 Reagents: Hydrochloric acid Solvents: Water ; cooled
2.1 Reagents: Hydrochloric acid Solvents: Acetic acid ; rt → 10 °C; 10 min, 10 °C; 30 min, 10 °C
3.1 Reagents: Sodium hydride Solvents: Acetonitrile ; 30 min, rt
3.2 30 min, rt; 15 h, rt

参考文献：

Synthesis of 2' -deoxyadenosine

Jiang, Zhongliang; et al, Tongji Daxue Xuebao, 2007, 35(9), 1264-1268

合成路线：4 步

136207-41-5

91713-46-1

反应条件：

1.1 Reagents: Benzoic acid , Benzaldehyde Solvents: Water ; 24 h, rt
2.1 Reagents: Hydrochloric acid Solvents: Methanol ; rt; 30 min, rt
2.2 Reagents: Silver carbonate ; rt
2.3 Solvents: Pyridine ; rt → 5 °C; 0 - 5 °C; overnight, 40 - 50 °C
2.4 Reagents: Hydrochloric acid Solvents: Water ; cooled
3.1 Reagents: Hydrochloric acid Solvents: Acetic acid ; rt → 10 °C; 10 min, 10 °C; 30 min, 10 °C
4.1 Reagents: Sodium hydride Solvents: Acetonitrile ; 30 min, rt
4.2 30 min, rt; 15 h, rt

参考文献：

Synthesis of 2' -deoxyadenosine

Jiang, Zhongliang; et al, Tongji Daxue Xuebao, 2007, 35(9), 1264-1268

合成路线：5 步

1068437-38-6

62-53-3

91713-46-1

反应条件：

1.1 Reagents: Hydrochloric acid Solvents: Water ; rt → 60 °C; 10 - 15 min, 60 °C
1.2 Reagents: Potassium carbonate ; pH 7, rt
1.3 Reagents: Potassium bicarbonate ; 2 h, 60 - 65 °C; 65 °C → rt
1.4 Reagents: Hydrochloric acid Solvents: Water ; neutralized
1.5 Solvents: Methanol , Water ; rt; overnight, cooled
2.1 Reagents: Benzoic acid , Benzaldehyde Solvents: Water ; 24 h, rt
3.1 Reagents: Hydrochloric acid Solvents: Methanol ; rt; 30 min, rt
3.2 Reagents: Silver carbonate ; rt
3.3 Solvents: Pyridine ; rt → 5 °C; 0 - 5 °C; overnight, 40 - 50 °C
3.4 Reagents: Hydrochloric acid Solvents: Water ; cooled
4.1 Reagents: Hydrochloric acid Solvents: Acetic acid ; rt → 10 °C; 10 min, 10 °C; 30 min, 10 °C
5.1 Reagents: Sodium hydride Solvents: Acetonitrile ; 30 min, rt
5.2 30 min, rt; 15 h, rt

参考文献：

Synthesis of 2' -deoxyadenosine

Jiang, Zhongliang; et al, Tongji Daxue Xuebao, 2007, 35(9), 1264-1268

合成路线：6 步

1068437-37-5

98-59-9

91713-46-1

反应条件：

1.1 Solvents: Pyridine ; rt → 5 °C; 0 - 5 °C; 14 h, rt
1.2 Reagents: Hydrochloric acid Solvents: Water ; cooled
2.1 Reagents: Hydrochloric acid Solvents: Water ; rt → 60 °C; 10 - 15 min, 60 °C
2.2 Reagents: Potassium carbonate ; pH 7, rt
2.3 Reagents: Potassium bicarbonate ; 2 h, 60 - 65 °C; 65 °C → rt
2.4 Reagents: Hydrochloric acid Solvents: Water ; neutralized
2.5 Solvents: Methanol , Water ; rt; overnight, cooled
3.1 Reagents: Benzoic acid , Benzaldehyde Solvents: Water ; 24 h, rt
4.1 Reagents: Hydrochloric acid Solvents: Methanol ; rt; 30 min, rt
4.2 Reagents: Silver carbonate ; rt
4.3 Solvents: Pyridine ; rt → 5 °C; 0 - 5 °C; overnight, 40 - 50 °C
4.4 Reagents: Hydrochloric acid Solvents: Water ; cooled
5.1 Reagents: Hydrochloric acid Solvents: Acetic acid ; rt → 10 °C; 10 min, 10 °C; 30 min, 10 °C
6.1 Reagents: Sodium hydride Solvents: Acetonitrile ; 30 min, rt
6.2 30 min, rt; 15 h, rt

参考文献：

Synthesis of 2' -deoxyadenosine

Jiang, Zhongliang; et al, Tongji Daxue Xuebao, 2007, 35(9), 1264-1268

合成路线：7 步

122-51-0

50-99-7

91713-46-1

反应条件：

1.1 Catalysts: p-Toluenesulfonic acid ; 40 °C; 24 h, 40 °C; 40 °C → rt
2.1 Solvents: Pyridine ; rt → 5 °C; 0 - 5 °C; 14 h, rt
2.2 Reagents: Hydrochloric acid Solvents: Water ; cooled
3.1 Reagents: Hydrochloric acid Solvents: Water ; rt → 60 °C; 10 - 15 min, 60 °C
3.2 Reagents: Potassium carbonate ; pH 7, rt
3.3 Reagents: Potassium bicarbonate ; 2 h, 60 - 65 °C; 65 °C → rt
3.4 Reagents: Hydrochloric acid Solvents: Water ; neutralized
3.5 Solvents: Methanol , Water ; rt; overnight, cooled
4.1 Reagents: Benzoic acid , Benzaldehyde Solvents: Water ; 24 h, rt
5.1 Reagents: Hydrochloric acid Solvents: Methanol ; rt; 30 min, rt
5.2 Reagents: Silver carbonate ; rt
5.3 Solvents: Pyridine ; rt → 5 °C; 0 - 5 °C; overnight, 40 - 50 °C
5.4 Reagents: Hydrochloric acid Solvents: Water ; cooled
6.1 Reagents: Hydrochloric acid Solvents: Acetic acid ; rt → 10 °C; 10 min, 10 °C; 30 min, 10 °C
7.1 Reagents: Sodium hydride Solvents: Acetonitrile ; 30 min, rt
7.2 30 min, rt; 15 h, rt

参考文献：

Synthesis of 2' -deoxyadenosine

Jiang, Zhongliang; et al, Tongji Daxue Xuebao, 2007, 35(9), 1264-1268