Pt(dien)(D2O)(2+) | 193978-72-2

• 分子结构分类: 有机化合物 - 有机硫化合物
• 英文名称: Pt(dien)(D2O)(2+)
• 英文别名: [(dien)Pt(D2O)](2+)
• CAS: 193978-72-2
• 化学式: C₄H₁₅N₃OPt
• 分子量: 318.247
• InChiKey: RCZJGLSCCDSMAC-ZSJDYOACSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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：
  None
• 氢给体数：
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• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  鸟嘌呤 、 Pt(dien)(D2O)(2+) 以 重水 为溶剂， 生成 [Pt(NH2CH2CH2NHCH2CH2NH2)(guanine-N7)](2+) 、 [Pt(NH2CH2CH2NHCH2CH2NH2)(guanine-N7)](2+) 、 [(Pt(NH2CH2CH2NHCH2CH2NH2))2(guanine(-1H)-N7,N9)](3+)
  参考文献：
  名称：

  未取代的鸟嘌呤和7-甲基鸟嘌呤的 pt（ii）配合物†

  摘要：

  在溶液中，未取代 鸟嘌呤（GH 2）之间的互变异构平衡1H，7H-酮 和 1H，9H-酮形式。经与（dien）Pt II，优先形成N9-结合的单核复合物。有多余（dien）Pt II，在碱性pH下形成双核络合物[{Pt（dien）} 2（GH- N 7，N 9）] 3+。单核络合物[Pt（dien）（GH 2 - N 9）]（ClO 4）2 ·2.25H 2 O（1a），[Pt（dien）（GH 2 - N 9）]的X射线晶体结构分析报告了（Cl）（ClO 4）（1b）和双核络合物[{Pt（dien）} 2（GH- N 7，N 9）]（ClO 4）3（3）。N7连锁异构体[Pt（dien）（GH2 - N 7）] 2+（ 2）无法分离，并暂时分配到了溶液中。在盐酸酸性介质中，双核复合物3分解形成N9结合的单核复合物（ 1）作为主要产物，大概是N7键合异构体（ 2）作为次要副产物。物种1和3已通过1

  DOI：

  10.1039/b912701a

文献信息

• The Uracil C(5) Position as a Metal Binding Site:  Solution and X-ray Crystal Structure Studies of Pt^II and Hg^II Compounds
  作者：Markus Höpp、Andrea Erxleben、Ingo Rombeck、Bernhard Lippert

  DOI：10.1021/ic950842c

  日期：1996.1.1

  1,3-Dimethyluracil (1,3-DimeU) reacts with trans-[(CH3NH2)(2)Pt(H2O)(2)](+) to give trans-[(CH3NH2)(2)Pt(1,3-DimeU-C-5)(H2O)]X (X = NO3-, 1a, ClO4-, 1b) and subsequently with NaCl to give trans-(CH3NH2)(2)Pt(1,3-DimeU-C5)Cl (2) or with NH3 to yield trans-[(CH3NH2)(2)Pt(1,3-DimeU-C5)(NH3)]Cl (3). In a similar way, (dien)Pt-II forms [dienPt(1,3-DimeU-C5)](+) (4). Reactions leading to formation of 1 and 4 are slow, taking days. In contrast, Hg(CH3COO)(2) reacts fast with 1,3-DimeU to give (1,3-DimeU-C5)Hg(CH3COO) (5). Both 1-methyluracil(1-lMeUH) and uridine (urdH) react with (dien)Pt-II initially at N(3) and subsequently with either (dien)Pt-II or Hg(CH3COO)(2) also at C(5) to give the diplatinated species 7 and 9 or the mixed PtHg complex 8. C(5) binding of either Pt-II or Hg-II is evident from coupling of uracil-H(6) with either Pt-195 or Hg-199 nuclei and (3)J values of 47-74 Hz (for Pt compounds) and 185-197 Hz (for Hg compounds). J values of Pt compounds are influenced both by the ligands trans to the uracil C(5) position and by the number of metal entities bound to a uracil ring. Both 2 and 5 were X-ray structurally characterized. 2: monoclinic system, space group P2(1)/c, a (6) Angstrom, c = 25.655 (10) Angstrom, beta = 145.55(3)degrees, V = 2621.9(28) Angstrom(3), Z = 4. 5: monoclinic system, space group P2(1)/c, a = 4.905(2) Angstrom, b = 18.451(6) Angstrom, c = 11.801(5) Angstrom, beta = 94.47(3)degrees, V = 1064.77(72) Angstrom(3), Z = 4.
• Complex Formation of Isocytosine Tautomers with Pd^II and Pt^II
  作者：Deepali Gupta、Markus Huelsekopf、Marta Morell Cerdà、Ralf Ludwig、Bernhard Lippert

  DOI：10.1021/ic0353965

  日期：2004.5.1

  Isocytosine (ICH) exists in solution as two major tautomers, the keto form with N1 carrying a proton (1a) and the keto form with N3 being protonated (1b). In water, 1a and 1b exist in equilibrium with almost equal amounts of both forms present. Reactions with a series of Pd-II and Pt-II am(m)ine species such as (dien)Pd-II, (dien)Pt-II, and trans-(NH3)(2)Pt-II reveal, however, a distinct preference of these metals for the N3 site, as determined by H-1 NMR spectroscopy. Individual species have been identified by the pD dependence of the ICH resonances. pK(a) values (calculated for H2O) for deprotonation of the individual tautomers complexes are 6.5 and 6.4 for the N3 linkage isomers of dienPd(II) and dienPt(II), respectively, as well as 6.2 and 6.0 for the N1 linkage isomers. The dimetalated species [(dienM)(2)(IC-N1,N3)](3+) (M = Pd-II or Pt-II) are insensitive over a wide range of pD. The crystal structure analysis of [(dien)Pd(ICH-N3)](NO3)(2) is reported. Ab initio calculations have been performed for tautomer compounds of composition [(NH3)(3)Pt(ICH)](2+), cis- and trans-[(NH3)(2)PtCl(ICH)](+), as well as trans-[(NH3)(2)Pt(ICH)(2)](2+). Without exception, N3 linkage isomers are more stable, in agreement with experimental findings. As to the reasons for this binding preference, an NBO (natural bond orbital) analysis for [(NH3)(3)Pt(ICH-N3)](2+) strongly suggests that intramolecular hydrogen bonding between trans-positioned NH3 ligands and the two exocyclic groups of the ICH is of prime importance. The calculations furthermore show a marked pyramidalization of the NH2 group of ICH in the complex once the heterocyclic ligand forms a dihedral angle <90degrees with the Pt coordination plane.