cis-(PPh3)2Pt(1-methylthymine)(1-methylcytosine-N(3))NO3 | 1137454-88-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: cis-(PPh3)2Pt(1-methylthymine)(1-methylcytosine-N(3))NO3
• 英文别名: cis-(PPh3)2Pt(1-methylthymine)(1-methylcytosine-N(4))NO3
• CAS: 1137454-88-6
• 化学式: C₄₇H₄₄N₅O₃P₂Pt*NO₃
• 分子量: 1045.93
• InChiKey: KEWYUZDGDKGLDV-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  1-甲基胞嘧啶 、 cis-(PPh3)2Pt(1-methylthymine)(NO3)*3H2O 以 二氯甲烷 为溶剂， 以66%的产率得到cis-(PPh3)2Pt(1-methylthymine)(1-methylcytosine-N(3))NO3
  参考文献：
  名称：

  Stabilisation of the iminooxo tautomer of 1-methylcytosine in PtII complexes: Role of the ancillary ligands

  摘要：

  Reaction of cis-[L2Pt(mu-OH)](2)(NO3)(2)(L=PPh3) with 1-methylthymine (1-MeTy), in DMF, leads to the formation of the mononuclear neutral adduct cis-L2Pt{1-MeTy(-H)}(ONO2) (1) whose structure in the solid state has been obtained by single crystal X-ray diffraction. The deprotonated nucleobase is bounded at the N(3) site, with the pyrimidinic ring almost perpendicular (78.0(1)degrees) to the metal coordination plane. The fourth ligand is a monodentate nitrate group. Addition of 1 equiv. of 1-methylcytosine (1-MeCy) causes the immediate replacement of the nitrato ligand to form the cationic complex cis-[L2Pt{1-MeTy(- H)}(1-MeCy,N-3)]NO3 (2) in which both the nucleobases are N(3)-platinated. In CD2Cl2 at -40 degrees C 2 exists as a mixture of two conformers (2: 1 molar ratio) arising from the different orientation of the nucleobases with respect to the metal coordination plane.In solution of DMSO, DMF or chlorinated solvents, 2 slowly converts into the isomer cis-[L2Pt{1-MeTy(-H)}(1-MeCy,N-4)]NO3 (3), containing the tautomeric form of the cytosine stabilised through the coordination at the N(4) atom, as a mixture of conformers whose relative abundance is dependent on the solvent and the temperature.In contrast, the analogous complex of 2 containing the phosphine PMe3, cis-[(PMe3)(2)Pt{1-MeTy(-H)}(1-MeCy,N-3)]NO3 (4), also isolated as pure compound, in DMSO solution slowly rearranges leading to the elimination of the neutral 1-MeTy, with the formation of the dinuclear cytosinate complex cis-[(PMe3)(2)Pt{1-MeCy(-H),(NN4)-N-3}](2)(NO3)(2), previously characterised by us. (C) 2008 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2008.04.030