platinum(2+) ion (2,2,4,4-2H4)cyclobutane-1,1-dicarboxylate diamine

• ChemBase ID: 163673
• Molecular Formular: C6H12N2O4Pt
• Molecular Mass: 371.24848
• Monoisotopic Mass: 371.04449787
• SMILES: C1(C(=O)[O-])(C(=O)[O-])CCC1.[Pt+2].N.N
• Canonical SMILES: [O-]C(=O)C1(CCC1)C(=O)[O-].N.N.[Pt+2]
• InChI: InChI=1S/C6H8O4.2H3N.Pt/c7-4(8)6(5(9)10)2-1-3-6;;;/h1-3H2,(H,7,8)(H,9,10);2*1H3;/q;;;+2/p-2
• InChIKey: OLESAACUTLOWQZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: platinum(2+) ion (2,2,4,4-^2H₄)cyclobutane-1,1-dicarboxylate diamine
• IUPAC Traditional name: platinum(2+) ion (2,2,4,4-^2H₄)cyclobutane-1,1-dicarboxylate diamine
• Synonyms: (SP-4-2)-Diamimine[1,1-cyclobutane-d4-di(carboxylato-kO)(2-)]platinum; cis-Diammine(1,1-cyclobutane-d4-dicarboxylato)platinum(II); CBDCA-d4; JM-8-d4; Paraplatin-d4; Carboplatin-d4

Database IDs

• PubChem SID: 162257808
• PubChem CID: 71314516

CALCULATED PROPERTIES

• Acid pKa: 2.4844167
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2158532
• LogD (pH = 7.4): -3.900152
• Log P: 0.74872607
• Molar Refractivity: 52.5363 cm^3
• Polarizability: 12.045686 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: >200°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C177502

Analog of Cisplatin with reduced nephrotoxicity. Antineoplastic.

REFERENCES

• Harland, S.J., et al.: Cancer Res., 44, 1693 (1984)
• Smith, I.E., et al.: Cancer Treat. Rep., 69, 43 (1984)
• Lygidakis, N.J., et al.: Interferon Cytokine Res., 15, 467 (1984)