platinum(4+) ion [(4R,5R)-5-(azanidylmethyl)-2-(propan-2-yl)-1,3-dioxolan-4-yl]methanaminide propanedioate

• ChemBase编号: 168140
• 分子式: C11H18N2O6Pt
• 平均质量: 469.34842
• 单一同位素质量: 469.08127731
• SMILES: [O-]C(=O)CC(=O)[O-].[Pt+4].[NH-]C[C@@H]1[C@@H](C[NH-])OC(O1)C(C)C
• Canonical SMILES: [O-]C(=O)CC(=O)[O-].[NH-]C[C@H]1OC(O[C@@H]1C[NH-])C(C)C.[Pt+4]
• InChI: InChI=1S/C8H16N2O2.C3H4O4.Pt/c1-5(2)8-11-6(3-9)7(4-10)12-8;4-2(5)1-3(6)7;/h5-10H,3-4H2,1-2H3;1H2,(H,4,5)(H,6,7);/q-2;;+4/p-2/t6-,7-;;/m1../s1
• InChIKey: LPTCUYGPZMAHMM-GPJOBVNKSA-L

名称和登记号

名称

• IUPAC标准名: platinum(4+) ion [(4R,5R)-5-(azanidylmethyl)-2-(propan-2-yl)-1,3-dioxolan-4-yl]methanaminide propanedioate
• IUPAC传统名: platinum(4+) ion [(4R,5R)-5-(azanidylmethyl)-2-isopropyl-1,3-dioxolan-4-yl]methanaminide malonate
• 别名: (SP-4-2)-[(4R,5R)-2-(1-Methylethyl-1,3-dioxolane4,5-dimethanamine-kN4,kN5][propanedioato(2-)-kO1,kO3]platinum; Heptaplatin; cis-[(4R,5R)-4,5-bis(aminomethyl)-2-isopropyl-1,3-dioxolane](malonate)platinum(II); SKI 2053R; Eptaplatin

登记号

• CAS号: 146665-77-2
• PubChem SID: 162262272
• PubChem CID: 71316387

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -6.0660634
• LogD (pH = 7.4): -4.0330777
• Log P: -0.112553984
• 摩尔折射率: 42.549 cm^3
• 极化性: 17.848103 Å^3
• 极化表面积: 58.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: White Crystalline Powder
• 熔点: 43-49°C

详细说明

Toronto Research Chemicals - E591500

A coordination compound for treatment of cervix cancer.

参考文献

• Jiang, M., et al.: Methods Mol. Biol., 292, 401 (2005)
• Fujii, T., et al.: Int. J. Oncol., 29, 541 (2005)
• Niu, X., et al.: Int. J. Gynecol. Cancer, 16, 743 (2005)