(2-Oxo-1,2-dihydro-pyrimidin-4-ylsulfanyl)-acetic acid propyl ester

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: (2-Oxo-1,2-dihydro-pyrimidin-4-ylsulfanyl)-acetic acid propyl ester
• 英文别名: 4-n-Propoxycarbonylmethylthiouracil；propyl 2-[(2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetate
• 化学式: C₉H₁₂N₂O₃S
• 分子量: 228.272
• InChiKey: ADRXYVYGDZREFF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  15
• 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：
  93.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-硫尿嘧啶 、 alkaline earth salt of/the/ methylsulfuric acid 在 sodium hydroxide 作用下， 以 水 为溶剂， 反应 3.0h， 以8%的产率得到(2-Oxo-1,2-dihydro-pyrimidin-4-ylsulfanyl)-acetic acid propyl ester
  参考文献：
  名称：

  Mass spectrometry of thio analogues of pyrimidine bases: 4-alkoxycarbonyl-alkylthiouracils

  摘要：

  AbstractThe mass spectral fragmentation of twelve new 4‐alkoxycarbonylakyithio substituted derivatives of uracils is discussed and fragmentation pathways. Elucidation of which assisted by accurate mass measurements and metastable transitions, are proposed. The comparison between the mass fragmentation of 2‐ and 4‐alkoxycarbonylakylthiouracils have shown that the position of uracil ring thiation may be deduced on the basis of mass special fragmentation patterns.

  DOI：

  10.1002/oms.1210170903

文献信息

• Mass spectrometry of thio analogues of pyrimidine bases: 4-alkoxycarbonyl-alkylthiouracils
  作者：E. Wyrzykiewicz、J. Buczek

  DOI：10.1002/oms.1210170903

  日期：1982.9

  AbstractThe mass spectral fragmentation of twelve new 4‐alkoxycarbonylakyithio substituted derivatives of uracils is discussed and fragmentation pathways. Elucidation of which assisted by accurate mass measurements and metastable transitions, are proposed. The comparison between the mass fragmentation of 2‐ and 4‐alkoxycarbonylakylthiouracils have shown that the position of uracil ring thiation may be deduced on the basis of mass special fragmentation patterns.