5-Pyrimidinyl,hexahydro-5-methyl-2,4-dioxo- | 16520-43-7

• 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: 5-Pyrimidinyl,hexahydro-5-methyl-2,4-dioxo-
• 英文别名: 5-thymyl radical；5,6-Dihydrothymin-5-ylradikal
• CAS: 16520-43-7
• 化学式: C₅H₇N₂O₂
• 分子量: 127.123
• InChiKey: IWRXKQUZUYYJHQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.58
• 重原子数：
  9.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  58.2
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  胸腺嘧啶 以 水 为溶剂， 生成 5-Pyrimidinyl,hexahydro-5-methyl-2,4-dioxo-
  参考文献：
  名称：

  在 77 K 时，γ 辐照亚稳态水的意外自由基生成

  摘要：

  已经通过电子自旋共振光谱研究了在 77 K 下 γ 辐照三种亚稳态水的影响，并与六角冰的影响进行了比较。通过液态水滴的所谓超淬火（超淬火玻璃水，HGW）和水蒸气（无定形固体水，ASW）在 77 K 下的沉积制成两种无定形水。亚稳态立方冰是通过加热 HGW 制成的，或通过在 170 K 下对液态水滴进行超淬火。虽然在 77 K 下对六方冰进行 γ 辐照仅产生 OH 自由基作为主要辐射产物，但在 HGW 和 ASW 的 γ 辐照中观察到 OH 和 HO2 自由基的产量相当，并且它们的比率不依赖于辐射剂量。主要是 OH 自由基是在直接由液态水制成的 γ 辐射立方冰上形成的。相比之下，在加热 HGW 制成的立方冰的辐照下，形成了相当数量的 OH 和 HO2 自由基，它们的相对产率很大程度上取决于辐照剂量。HO2 自由基是辐射的主要产物，OH 自由基也是如此，它们的形成归因于大量缺陷的存在，在 HGW、ASW

  DOI：

  10.1039/a908700a

文献信息

• Uracil derivatives: sites and kinetics of protonation of the radical anions and the UV spectra of the C(5) and C(6) H-atom adducts
  作者：David J. Deeble、Suresh Das、Clemens Von Sonntag

  DOI：10.1021/j100272a042

  日期：1985.12
• Matrix-isolation of free radicals from 5-halouracils. 2. Electron spin resonance of hydrogen atom reactions in acidic glasses
  作者：Heinz Riederer、Juergen Huettermann、Martyn C. R. Symons

  DOI：10.1021/j150619a019

  日期：1981.9
• Radiation-induced free-radical formation in thymine derivatives: EPR/ENDOR of anhydrous thymine single crystals x-irradiated at 10 K
  作者：Einar Sagstuen、Eli O. Hole、William H. Nelson、David M. Close

  DOI：10.1021/j100182a019

  日期：1992.2

  Anhydrous single crystals of thymine have been X-irradiated at 10 K and studied using K-band EPR, ENDOR, and FSE spectroscopy. In addition to several radical pairs, five monoradicals were formed and stabilized at this temperature. It is demonstrated that the dominating radical pair species analyzed previously (Bergene, R.; Melo, T. B. Int. J. Radiat. Biol. 1973, 23, 255) consists of two radicals, each formed by net hydrogen abstraction from the methyl group. The five monoradicals were identified to be the O4-protonated thymine anion, the thymine-7-yl radical formed by net hydrogen abstraction from the methyl group, the 6-yl radical formed by net hydrogen addition to C5, the 5-yl radical formed by net hydrogen addition to C6, and the I-yl radical formed by net hydrogen abstraction from NI. Upon thermal annealing, the protonated anion decays before 60 K apparently with no successor, and the 6-yl radical decays slowly by storage at room temperature, most probably by a transformation into the 5-yl radical. Possible mechanisms for the formation of these radicals are discussed. These involve processes initiated by primary ionization followed by charge neutralization by protonation/deprotonation or by geminate recombination leading to the formation of hydrogen atoms by homolytic bond scission from molecules in (super)excited states.