7-Amino-1H-thieno[3,2-d]pyrimidine-2,4-dione | 538360-56-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩并嘧啶酮衍生物
• 英文名称: 7-Amino-1H-thieno[3,2-d]pyrimidine-2,4-dione
• CAS: 538360-56-4
• 化学式: C₆H₅N₃O₂S
• 分子量: 183.191
• InChiKey: KITGGLUGSIRDPF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  113
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N-benzylcyanamide 、 7-Amino-1H-thieno[3,2-d]pyrimidine-2,4-dione 以 various solvent(s) 为溶剂， 反应 65.0h， 以13%的产率得到N-Benzyl-N'-(2,4-dioxo-1,2,3,4-tetrahydro-thieno[3,2-d]pyrimidin-7-yl)-guanidine
  参考文献：
  名称：

  Design of novel N-(2,4-dioxo-1,2,3,4-tetrahydro-thieno[3,2-d]pyrimidin-7-yl)-guanidines as thymidine phosphorylase inhibitors, and flexible docking to a homology model

  摘要：

  A novel class of thymidine phosphorylase (TP) inhibitors has been designed based on analogy to the enzyme substrate as well as known inhibitors. Flexible docking studies, using a homology model of human TP, of the designed N-(2,4-dioxo-1,2,3,4-tetrahydro-thieno[3,2-d]pyrimidin-7-yl)-guanidines as well as their synthetic precursors provide insight into the observed experimental trends in binding affinity. (C) 2002 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(02)00828-4
• 作为产物：
  描述：

  Methyl 4-amino-3-(ethoxycarbonylcarbamoylamino)thiophene-2-carboxylate 在 sodium methylate 作用下， 以 甲醇 为溶剂， 以86%的产率得到7-Amino-1H-thieno[3,2-d]pyrimidine-2,4-dione
  参考文献：
  名称：

  Design of novel N-(2,4-dioxo-1,2,3,4-tetrahydro-thieno[3,2-d]pyrimidin-7-yl)-guanidines as thymidine phosphorylase inhibitors, and flexible docking to a homology model

  摘要：

  A novel class of thymidine phosphorylase (TP) inhibitors has been designed based on analogy to the enzyme substrate as well as known inhibitors. Flexible docking studies, using a homology model of human TP, of the designed N-(2,4-dioxo-1,2,3,4-tetrahydro-thieno[3,2-d]pyrimidin-7-yl)-guanidines as well as their synthetic precursors provide insight into the observed experimental trends in binding affinity. (C) 2002 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(02)00828-4

文献信息

• Design of novel N-(2,4-dioxo-1,2,3,4-tetrahydro-thieno[3,2-d]pyrimidin-7-yl)-guanidines as thymidine phosphorylase inhibitors, and flexible docking to a homology model
  作者：MelissaL.P. Price、WayneC. Guida、TaraE. Jackson、JasonA. Nydick、PatriciaL. Gladstone、JoséC. Juarez、Fernando Doñate、RobertJ. Ternansky

  DOI：10.1016/s0960-894x(02)00828-4

  日期：2003.1

  A novel class of thymidine phosphorylase (TP) inhibitors has been designed based on analogy to the enzyme substrate as well as known inhibitors. Flexible docking studies, using a homology model of human TP, of the designed N-(2,4-dioxo-1,2,3,4-tetrahydro-thieno[3,2-d]pyrimidin-7-yl)-guanidines as well as their synthetic precursors provide insight into the observed experimental trends in binding affinity. (C) 2002 Published by Elsevier Science Ltd.