platinum(6+) ion (1R,2R)-cyclohexane-1,2-diaminide dioxidanide oxalate

• ChemBase ID: 167858
• Molecular Formular: C8H14N2O6Pt
• Molecular Mass: 429.28456
• Monoisotopic Mass: 429.04997718
• SMILES: C1CC[C@H]([C@@H](C1)[NH-])[NH-].C(=O)(C(=O)[O-])[O-].[Pt+6].[OH-].[OH-]
• Canonical SMILES: [O-]C(=O)C(=O)[O-].[NH-][C@@H]1CCCC[C@H]1[NH-].[OH-].[OH-].[Pt+6]
• InChI: InChI=1S/C6H12N2.C2H2O4.2H2O.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);2*1H2;/q-2;;;;+6/p-4/t5-,6-;;;;/m1..../s1
• InChIKey: ANJQIKQBEVISER-NDSUJOINSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: platinum(6+) ion (1R,2R)-cyclohexane-1,2-diaminide dioxidanide oxalate
• IUPAC Traditional name: platinum(6+) ion (1R,2R)-cyclohexane-1,2-diaminide dioxidanide oxalate
• Synonyms: (OC-6-33)-[(1R,2R)-1,2-Cyclohexanediamine-κN1,κN2][ethanedioato(2-)-κO1,κO2]dihydroxyplatinum; [OC-6-33-(1R-trans)]-(1,2-Cyclohexanediamine-N,N')[ethanedioato(2-)-O,O']dihydroxyplatinum; (1R-trans)-1,2-Cyclohexanediamine Platinum Complex; Dihydroxy Oxaliplatin-Pt(IV)

Database IDs

• CAS Number: 111321-67-6
• PubChem SID: 162261991
• PubChem CID: 71316264

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

DETAILS

Toronto Research Chemicals - D454185

An Oxaliplatin (O845075) derivative. An orally active antitumor cyclohexanediamine-Pt(IV) complex. Oxaliplatin impurity C as per EP.

REFERENCES

• Yamashita, T., et al.: Biol. Pharma. Bull., 16, 1014 (1993)