1-(5-hydroxy-4,6-dimethoxy-pyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea | 1436852-19-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-(5-hydroxy-4,6-dimethoxy-pyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
• 英文别名: amidosulfuron TP3；1-(5-hydroxy-4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
• CAS: 1436852-19-5
• 化学式: C₉H₁₅N₅O₈S₂
• 分子量: 385.379
• InChiKey: JWXHOFCJFXZJMN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  194
• 氢给体数：
  3
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  酰嘧磺隆 以 水 为溶剂， 生成 2-氨基-4,6-二甲氧基嘧啶 、 (5-hydroxy-4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl-N-methylsulfamic acid 、 (5-hydroxy-4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamic acid 、 (4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamic acid 、 1-(4-hydroxy-6-methoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea 、 1-(5-hydroxy-4,6-dimethoxy-pyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea 、 (4,6-二甲氧基嘧啶-2-基)脲
  参考文献：
  名称：

  Chromatography and High-Resolution Mass Spectrometry for the Characterization of the Degradation Products of the Photodegradation of Amidosulfuron: An Analytical Approach

  摘要：

  Simulated sunlight irradiation causing degradation of amidosulfuron, a pyrimidinylsulfonylurea herbicide, has been investigated in aqueous solution. The main degradation products were followed up by ultrahigh-pressure liquid chromatography with a UV detector (UHPLC-UV) and identified by combining ultrahight-pressure liquid chromatography-mass spectrometry (UHPLC-MS) and Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS). On the basis of the retrosynthetic analysis, the most identified degradation products were mainly due to the losses of methylsulfamic acid (CH5NO3S), sulfocarbamic acid (CH3NO5S), carbamic acid (CH3NO2), methyl(methylsulfonyl)sulfamic acid (C2H7NO5S2), N-methylmethanesulfonamide (C2H7NO2S), and sulfonic acid (H2SO4) molecules. Accordingly, O and S-demethylation as well as hydroxylation processes were also observed. Sum formulas of the main degradation products were assigned, and a mechanical pathway is proposed.

  DOI：

  10.1021/jf400133w