platinum(4+) ion (1R,2R)-cyclohexane-1,2-diaminide oxalate

• ChemBase ID: 175960
• Molecular Formular: C8H12N2O4Pt
• Molecular Mass: 395.26988
• Monoisotopic Mass: 395.04449787
• SMILES: C1CCC[C@H]([C@@H]1[NH-])[NH-].[Pt+4].[O-]C(=O)C(=O)[O-]
• Canonical SMILES: [O-]C(=O)C(=O)[O-].[NH-][C@@H]1CCCC[C@H]1[NH-].[Pt+4]
• InChI: InChI=1S/C6H12N2.C2H2O4.Pt/c7-5-3-1-2-4-6(5)8;3-1(4)2(5)6;/h5-8H,1-4H2;(H,3,4)(H,5,6);/q-2;;+4/p-2/t5-,6-;;/m1../s1
• InChIKey: DWAFYCQODLXJNR-BNTLRKBRSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: platinum(4+) ion (1R,2R)-cyclohexane-1,2-diaminide oxalate
• IUPAC Traditional name: platinum(4+) ion (1R,2R)-cyclohexane-1,2-diaminide oxalate
• Synonyms: [SP-4-2-(1R-trans)]-(1,2-Cyclohexanediamine-N,N')[ethanedioato(2-)-O,O']platinum; (SP-4-2)-[(1R,2R)-1,2-Cyclohexanediamine-kN,kN'][ethanedioato(2-)-kO1,kO2]platinum; (1R-trans)-1,2-Cyclohexanediamine Platinum Complex; Dacplat; Eloxatin; Elplat; Lipoxal; Oxalatoplatinum; Oxaliplatin

Database IDs

• CAS Number: 61825-94-3
• PubChem SID: 164231870
• PubChem CID: 11947679

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.8559394
• LogD (pH = 7.4): -2.7383268
• Log P: -0.007973737
• Molar Refractivity: 30.637 cm^3
• Polarizability: 12.746525 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White Solid
• Melting Point: >245°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - O845075

Third generation platinum complex. An antitumor agent with activity against colorectal cancer. Cytotoxicity follows the formation of adducts with DNA. Antineoplastic.

REFERENCES

• Kidani, Y., et al.: J. Med. Chem., 21, 1315 (1978)
• Kizu, R., et al.: Cancer Chemother. Pharmacol., 31, 475 (1978)
• Levi, F., et al.: Eur. J. Cancer, 29A, 1280 (1978)
• Simpson, D., et al.: Drugs, 63, 2127 (1978)