1-[(2R,3S,5R)-2-(aminomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea | 210903-88-1

分子结构分类

有机化合物 - 核苷、核苷酸和类似物 - 2 '，5'-二脱氧核苷

中文名称

——

中文别名

——

英文名称

1-[(2R,3S,5R)-2-(aminomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea

英文别名

——

1-[(2R,3S,5R)-2-(aminomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea化学式

CAS

210903-88-1

化学式

C₃₂H₄₃N₁₁O₁₀S₂

mdl

——

分子量

805.893

InChiKey

LRFOFQJMQPZROF-DNIZJRTKSA-N

BEILSTEIN

——

EINECS

——

计算性质

辛醇/水分配系数(LogP)：

-1.9
重原子数：

55
可旋转键数：

10
环数：

6.0
sp3杂化的碳原子比例：

0.56
拓扑面积：

335
氢给体数：

9
氢受体数：

13

上下游信息

上游原料

中文名称	英文名称	CAS号	化学式	分子量
5-氨基-5-脱氧胸腺嘧啶脱氧核苷	5'-amino-5'-deoxythymidine	25152-20-9	C₁₀H₁₅N₃O₄	241.247
——	1-[(2R,4S,5R)-5-(aminomethyl)-4-azidooxolan-2-yl]-5-methylpyrimidine-2,4-dione	143529-00-4	C₁₀H₁₄N₆O₃	266.26

下游产品

中文名称	英文名称	CAS号	化学式	分子量
——	1-[(2R,3S,5R)-2-(aminomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea	219653-10-8	C₄₃H₅₇N₁₅O₁₃S₃	1088.22

反应信息

作为反应物：

描述：

1-[(2R,3S,5R)-2-(aminomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea 在吡啶、溶剂黄146 作用下，生成 1-[(2R,3S,5R)-2-(aminomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea

参考文献：

名称：

Replacement of the Negative Phosphodiester Linkages of DNA by Positive S-Methylthiourea Linkers: A Novel Approach to Putative Antisense Agents

摘要：

DOI：

10.1021/ja980629q
作为产物：

描述：

5-氨基-5-脱氧胸腺嘧啶脱氧核苷在吡啶、溶剂黄146 作用下，生成 1-[(2R,3S,5R)-2-(aminomethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylcarbamothioylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]thiourea

参考文献：

名称：

Replacement of the Negative Phosphodiester Linkages of DNA by Positive S-Methylthiourea Linkers: A Novel Approach to Putative Antisense Agents

摘要：

DOI：

10.1021/ja980629q

点击查看最新优质反应信息

文献信息

Replacement of the Negative Phosphodiester Linkages of DNA by Positive <i>S</i>-Methylthiourea Linkers: A Novel Approach to Putative Antisense Agents

作者：Dev P. Arya、Thomas C. Bruice

DOI：10.1021/ja980629q

日期：1998.7.1

同类化合物

鲁西他滨化合物 T14195 [1,1'-联苯基]-2,3,3',4,4',5'-六醇 [(2R,3R,5S)-3-(氨基甲基)-5-(5-甲基-2,4-二氧代嘧啶-1-基)四氢呋喃-2-基]N-[[(2R,3S,5R)-3-羟基-5-(5-甲基-2,4-二氧代嘧啶-1-基)四氢呋喃-2-基]甲基]氨基甲酸酯 9-(2-S-苯甲基-5-脱氧-2-硫代五呋喃糖基)-9H-嘌呤-6-胺 5-脱氧胸苷 5-脱氧-5-[(碘乙酰基)氨基]-胸腺嘧啶脱氧核苷 5-碘-5-脱氧胸腺嘧啶脱氧核苷 5-氨基-5-脱氧胸腺嘧啶脱氧核苷 5-氨基-2,5-二脱氧腺苷酸 5-叠氮基-5-脱氧胸腺嘧啶脱氧核苷 5-三氟乙酰氨基-5-脱氧胸腺嘧啶脱氧核苷 5'-脱氧-5'氟胸苷 5'-脱氧-5'-{[4-(甲硫基)苯胺基羰基]氨基}胸苷 5'-脱氧-5'-{[3-(甲硫基)苯胺基羰基]氨基}胸苷 5'-脱氧-5'-[4-苯基-(1,2,3)三唑-1-基]胸苷 5'-脱氧-5'-[4-(吡啶-3-基)-(1,2,3)三唑-1-基]胸苷 5'-脱氧-5'-[4-(4-氟苯基)-(1,2,3)三唑-1-基]胸苷 5'-硫代-胸苷3',5'-二乙酸酯 5'-溴乙酰氨基-5'-脱氧胸苷 5'-氨基-5-碘-2',5'-二脱氧尿苷 2-氯-N-[[3-羟基-5-(5-甲基-2,4-二氧代嘧啶-1-基)四氢呋喃-2-基]甲基]乙酰胺 2,5-二脱氧腺苷 2'，5'-二脱氧尿苷 1-[(2R,4S,5R)-4-羟基-5-(异氰基甲基)四氢呋喃-2-基]嘧啶-2,4-二酮 1-[(2R,4S,5R)-4-羟基-5-(异氰基甲基)四氢呋喃-2-基]-5-甲基嘧啶-2,4-二酮 1-(2,5-二脱氧-2-氟-β-D-呋喃阿拉伯糖基)嘧啶-2,4(1H,3H)-二酮 1-(2,5-二脱氧-2-氟-β-D-呋喃阿拉伯糖基)-5-碘嘧啶-2,4(1H,3H)-二酮 1-citosin-1-yl-1,2,5-trideoxy-α-L-threo-pentofuranos-4-yloxymethylphosphonic acid 9-[2,5-dideoxy-2-fluoro-5-[N-(N-2-hydroxybenzoyl)sulfamoyl]amino-β-D-ribofuranosyl]adenine triethylammonium salt 5'-amino-2',5'-dideoxy-2'-fuorouridine 1-(5'-deoxythymidin-5'-yl)-4-[methyloxycarbonyl-(2'-deoxy-2',2'-difluorocytidin-4N-yl)]-1H-1,2,3-triazole 2',5'-dideoxy-2'-(3,5-dimethoxybenzamido)-5'-(cyclohexylacetamido)adenosine 2',5'-dideoxy-2'-(3'',5''-dimethoxybenzamido)-5'-(diphenylacetamido)adenosine 2',5'-dideoxy-5'-(hydroxyethylthio)adenosine 1-(5-azido-2,5-dideoxy-2-fluoro-β-D-arabinofuranosyl)-5-ethyluracil 1-(5'-deoxythymidin-5'-yl)-4-[methyl-(2'-deoxy-2',2'-difluorocytidin-4N-yl)]-1H-1,2,3-triazole 4′-C-azidomethyl-2′-deoxy-2′-fluorouridine 2',5'-dideoxy-6-thioguanosine thymidylyl (3'-5') 5'-seleno-5'-deoxythymidine 3'-O-(t-butyldimethylsilyl)-4'-α-methylthymidine (E)- and (Z)-5-(2-bromovinyl)-1-(5-chloro-2,5-dideoxy-β-D-erythro-pentofuranosyl)-5-methyl-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one N-<1,2,5-trideoxy-1β-(5-fluoro-1,2,3,4-tetrahydro-2,4-dioxopyrimidin-1-yl)-D-ribofuranos-5-yl>succinamic acid N-butyl-N'-<1,2,5-trideoxy-1β-(5-fluoro-1,2,3,4-tetrahydro-2,4-dioxopyrimidin-1-yl)-D-ribofuranose-5-yl>maleamide N-<1,2,5-trideoxy-1β-(5-fluoro-1,2,3,4-tetrahydro-2,4-dioxopyrimidin-1-yl)-D-ribofuranos-5-yl>maleamic acid 4'-chloromethyl-2'-deoxy-2',2'-difluorocytidine 4'-chloromethyl-2'-deoxy-2'-fluoro-3'-O-(L-valinyl)cytidine dihydrochloride 5'-deoxy-5'-{4-[2-(3-oxo-3H-benzo[f]chromen-1-yl)acetamidomethyl]-1H-1,2,3-triazol-1-yl}thymidine N6-benzoyl-3'-O-t-butyldimethylsilyl-5'-sulfamoylazido-2',5'-dideoxyadenosine N-{9-[(2R,4S,5R)-5-(Acetylamino-methyl)-4-hydroxy-tetrahydro-furan-2-yl]-9H-purin-6-yl}-benzamide