1-(methylthiomethyl)thymine | 200278-66-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 1-(methylthiomethyl)thymine
• 英文别名: 5-Methyl-1-(methylsulfanylmethyl)pyrimidine-2,4-dione
• CAS: 200278-66-6
• 化学式: C₇H₁₀N₂O₂S
• 分子量: 186.235
• InChiKey: XUTDLPAPESGQJV-UHFFFAOYSA-N

物化性质

• 密度：
  1.246±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  74.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-(methylthiomethyl)thymine 在 磺酰氯 作用下， 以 二氯甲烷 为溶剂， 生成 1-Chloromethyl-5-methyl-1H-pyrimidine-2,4-dione
  参考文献：
  名称：

  Synthesis and enzymatic evaluation of pyridinium-Substituted uracil derivatives as novel inhibitors of thymidine phosphorylase

  摘要：

  A series of water soluble N(1)- and C(6)-substituted uracil pyridinium compounds were prepared as potential inhibitors of thymidine phosphorylase (TP). The C(6)-uracil substituted derivatives were the most active. 1-[(5-Chloro-2,4-dihydroxy-pyrimidin-6-yl)methyl]pyridinium chloride, was identified as the best inhibitor being 5-fold more potent than the known inhibitor, 6-amino-5-bromouracil. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(01)00309-1
• 作为产物：
  描述：

  氯甲基甲硫醚 、 胸腺嘧啶 在 三甲基氯硅烷 、 (Me₃Si)2N 作用下， 以 乙腈 为溶剂， 以67%的产率得到1-(methylthiomethyl)thymine
  参考文献：
  名称：

  Synthesis and enzymatic evaluation of pyridinium-Substituted uracil derivatives as novel inhibitors of thymidine phosphorylase

  摘要：

  A series of water soluble N(1)- and C(6)-substituted uracil pyridinium compounds were prepared as potential inhibitors of thymidine phosphorylase (TP). The C(6)-uracil substituted derivatives were the most active. 1-[(5-Chloro-2,4-dihydroxy-pyrimidin-6-yl)methyl]pyridinium chloride, was identified as the best inhibitor being 5-fold more potent than the known inhibitor, 6-amino-5-bromouracil. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(01)00309-1

文献信息

• Zavgorodnii, S. G.; Malyshev, A. A.; Konstantinova, I. D., Russian Journal of Bioorganic Chemistry, 1997, vol. 23, # 7, p. 550 - 552
  作者：Zavgorodnii, S. G.、Malyshev, A. A.、Konstantinova, I. D.、Kuznetsov, S. A.、Miroshnikov, A. I.

  DOI：——

  日期：——