(3aR,7aR)-2,2-dioxidaniumyl-octahydro-1H-cyclohexa[d]1,3-diaza-2-platinacyclopentane-1,3-diium-2,2-diuide dinitrate

• ChemBase ID: 166671
• Molecular Formular: C6H18N4O8Pt
• Molecular Mass: 469.30712
• Monoisotopic Mass: 469.07725456
• SMILES: C1CC[C@@H]2[C@@H](C1)[NH2+][Pt-2]([NH2+]2)([OH2+])[OH2+].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]
• Canonical SMILES: [OH2+][Pt-2]1([OH2+])[NH2+][C@H]2[C@H]([NH2+]1)CCCC2.[O-][N+](=O)[O-].[O-][N+](=O)[O-]
• InChI: InChI=1S/C6H14N2.2NO3.2H2O.Pt/c7-5-3-1-2-4-6(5)8;2*2-1(3)4;;;/h5-6H,1-4,7-8H2;;;2*1H2;/q;2*-1;;;+2/t5-,6-;;;;;/m1...../s1
• InChIKey: GENQRBLPJNTJBE-RQDPQJJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aR)-2,2-dioxidaniumyl-octahydro-1H-cyclohexa[d]1,3-diaza-2-platinacyclopentane-1,3-diium-2,2-diuide dinitrate
• IUPAC Traditional name: (3aR,7aR)-2,2-dioxidaniumyl-octahydro-1H-cyclohexa[d]1,3-diaza-2-platinacyclopentane-1,3-diium-2,2-diuide dinitrate
• Synonyms: (SP-4-2)-Diaqua[(1R,2R)-1,2-cyclohexanediamine-κN,κN']platinum(2+) Dinitrate; [SP-4-2-(1R-trans)]-Diaqua(1,2-cyclohexanediamine-N,N')platinum(2+) Dinitrate; Diaquo[trans-(-)-1,2-cyclohexanediamine]platinum(II) Dinitrate; Diaquo[(1R,2R)-1,2-cyclohexanediamine]platinum Dinitrate

Database IDs

• CAS Number: 94042-08-7
• PubChem SID: 162260804
• PubChem CID: 71315818

CALCULATED PROPERTIES

• Acid pKa: 18.019148
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): -8.004934
• LogD (pH = 7.4): -8.003818
• Log P: -0.7254
• Molar Refractivity: 84.3674 cm^3
• Polarizability: 25.266888 Å^3
• Polar Surface Area: 60.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol( Sparingly); Water (Sparingly)
• Apperance: Off-White to Beige Solid
• Melting Point: >225°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D416760

Oxaliplatin (O845075) intermediate as anti-cancer therapeutic agent and dual therapeutic/imaging contrast agent.

REFERENCES

• Hollis, L. S., et al.: J. Med. Chem., 33, 105 (1990)