8-ethoxycarbonylmethylthio-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | 154549-60-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 8-ethoxycarbonylmethylthio-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
• 英文别名: ethyl 2-((1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)acetate；ethyl 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetate
• CAS: 154549-60-7
• 化学式: C₁₁H₁₄N₄O₄S
• 分子量: 298.323
• InChiKey: WDZPRUYBWRCQBQ-UHFFFAOYSA-N

物化性质

• 沸点：
  509.6±60.0 °C(Predicted)
• 密度：
  1.50±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  121
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  8-ethoxycarbonylmethylthio-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione 在 sodium methylate 、 sodium hydride 作用下， 以 乙醇 为溶剂， 反应 0.75h， 生成 7-amino-8-ethoxycarbonyl-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6H-<1,3>-thiazino-<2,3-f>-purine
  参考文献：
  名称：

  7,8-Disubstituted [1,3]-thiazino-[2,3-f]-purine derivatives

  摘要：

  7-Cyanomethyl-8-ethoxycarbonylmethylthio- (3a), 7-cyanomethyl-8-cyanomethylthio- (3b), and 7-ethoxycarbonylmethyl-8-ethoxycarbonylmethylthio-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (3c) afforded 7-amino-8-ethoxycarbonyl-(5), 7-amino-8-cyano- (6), and 8-ethoxycarbonyl-7-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6H-[1,3]-thiazino-[2,3-f]-purine (7), respectively, on intramolecular Claisen-type condensation.

  DOI：

  10.1007/bf00810022
• 作为产物：
  描述：

  氯乙酸乙酯 、 8-mercapto-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 8-ethoxycarbonylmethylthio-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
  参考文献：
  名称：

  Hesek, Dusan; Svetlik, Jan, Synthetic Communications, 1988, vol. 18, # 11, p. 1299 - 1310

  摘要：

  DOI：

文献信息

• Hesek, Dusan; Svetlik, Jan, Synthetic Communications, 1988, vol. 18, # 11, p. 1299 - 1310
  作者：Hesek, Dusan、Svetlik, Jan

  DOI：——

  日期：——
• SMALL MOLECULE PARG INHIBITORS AND METHODS OF USE THEREOF
  申请人：Board of Regents, The University of Texas System

  公开号：US20220202821A1

  公开（公告）日：2022-06-30

  The present disclosure provides methods of inhibiting PARG in cancer cells, including methods comprising administering a PARG inhibitor that modulates position Tyr795 in PARG. Also provided herein are methods of treating and/or preventing cancer comprising administering a PARG inhibitor. In some embodiments, the PARG inhibitors are of the formula: wherein the variables are defined herein.
• 7,8-Disubstituted [1,3]-thiazino-[2,3-f]-purine derivatives
  作者：Dušan Hesek、Alfonz Rybár

  DOI：10.1007/bf00810022

  日期：1993.11

  7-Cyanomethyl-8-ethoxycarbonylmethylthio- (3a), 7-cyanomethyl-8-cyanomethylthio- (3b), and 7-ethoxycarbonylmethyl-8-ethoxycarbonylmethylthio-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione (3c) afforded 7-amino-8-ethoxycarbonyl-(5), 7-amino-8-cyano- (6), and 8-ethoxycarbonyl-7-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-6H-[1,3]-thiazino-[2,3-f]-purine (7), respectively, on intramolecular Claisen-type condensation.