1-methyl-3-(1-methyl-5-oxo-4H-1,2,4-triazin-6-ylidene)urea | 1363157-06-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: 1-methyl-3-(1-methyl-5-oxo-4H-1,2,4-triazin-6-ylidene)urea
• CAS: 1363157-06-5
• 化学式: C₆H₉N₅O₂
• 分子量: 183.17
• InChiKey: RZZHQBHPEGCVIV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.8
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  86.2
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  毒黄素 在 toxoflavin lyase 、 水 、 氧气 、 manganese(ll) chloride 、 1,4-二巯基-2,3-丁二醇 作用下， 反应 0.75h， 生成 1-methyl-3-(1-methyl-5-oxo-4H-1,2,4-triazin-6-ylidene)urea
  参考文献：
  名称：

  Identification of the Product of Toxoflavin Lyase: Degradation via a Baeyer–Villiger Oxidation

  摘要：

  Toxoflavin (an azapteridine) is degraded to a single product by toxoflavin lyase (TflA) in a reaction dependent on reductant, Mn(II), and oxygen. The isolated product was fully characterized by NMR and MS and was identified as a triazine in which the pyrimidine ring was oxidatively degraded. A mechanism for toxoflavin degradation based on the identification of the enzymatic product and the recently determined crystal structure of toxoflavin lyase is proposed.

  DOI：

  10.1021/ja211759n

文献信息

• Identification of the Product of Toxoflavin Lyase: Degradation via a Baeyer–Villiger Oxidation
  作者：Benjamin Philmus、Sameh Abdelwahed、Howard J. Williams、Michael K. Fenwick、Steven E. Ealick、Tadhg P. Begley

  DOI：10.1021/ja211759n

  日期：2012.3.21

  Toxoflavin (an azapteridine) is degraded to a single product by toxoflavin lyase (TflA) in a reaction dependent on reductant, Mn(II), and oxygen. The isolated product was fully characterized by NMR and MS and was identified as a triazine in which the pyrimidine ring was oxidatively degraded. A mechanism for toxoflavin degradation based on the identification of the enzymatic product and the recently determined crystal structure of toxoflavin lyase is proposed.