methyl (2S)-2-[[2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetyl]amino]propanoate | 1078163-72-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: methyl (2S)-2-[[2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetyl]amino]propanoate
• CAS: 1078163-72-0
• 化学式: C₁₂H₁₆N₆O₅
• 分子量: 324.296
• InChiKey: WAIKZXBQIRFWFZ-LURJTMIESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  127
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  methyl (2S)-2-[[2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetyl]amino]propanoate 在 一水合肼 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以96%的产率得到(S)-2-(4,6-dimethyl-5,7-dioxo-4,5,6,7-tetrahydro-1H-[1,2,3]triazolo[4,5-d]pyrimidin-1-yl)-N-(1-hydrazineyl-1-oxopropan-2-yl)acetamide
  参考文献：
  名称：

  Amino Acid Derivatives, VI [1]: Synthesis, Antiviral, and Antimicrobial Evaluation of α-Amino Acid Esters Bearing a 1,2,3-Triazolo[4,5-d]pyrimidinedione Side Chain

  摘要：

  A series of peptide and dipeptide derivatives conjugated with a 1,2,3-triazolo[4,5-d]pyrimidinedione residue were synthesized. The new compounds were evaluated in vitro for cytotoxicity against HAV-27 and HSV-1 and showed moderate activity. The prepared compounds were tested for antimicrobial activity against four different bacterial species, and they displayed different degrees of antibacterial activities or inhibitory actions.

  DOI：

  10.1007/s00706-007-0745-8
• 作为产物：
  描述：

  2-(4,6-Dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetohydrazide 、 L-丙氨酸甲酯盐酸盐 在 盐酸 、 sodium nitrite 、 三乙胺 作用下， 以 溶剂黄146 、 乙酸乙酯 为溶剂， 反应 0.25h， 以76%的产率得到methyl (2S)-2-[[2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)acetyl]amino]propanoate
  参考文献：
  名称：

  Amino Acid Derivatives, VI [1]: Synthesis, Antiviral, and Antimicrobial Evaluation of α-Amino Acid Esters Bearing a 1,2,3-Triazolo[4,5-d]pyrimidinedione Side Chain

  摘要：

  A series of peptide and dipeptide derivatives conjugated with a 1,2,3-triazolo[4,5-d]pyrimidinedione residue were synthesized. The new compounds were evaluated in vitro for cytotoxicity against HAV-27 and HSV-1 and showed moderate activity. The prepared compounds were tested for antimicrobial activity against four different bacterial species, and they displayed different degrees of antibacterial activities or inhibitory actions.

  DOI：

  10.1007/s00706-007-0745-8