(3aR,3''aR,7aR,7''aR)-hexadecahydrodispiro[cyclohexa[d]1,3-diaza-2-platinacyclopentane-2,4'-[1,3]dioxa-[2,4]diplatinacyclobutane-2',2''-cyclohexa[d]1,3-diaza-2-platinacyclopentane]-1,1'',3,3'',1',3'-hexaium-2',2',2,2-tetrauide dinitrate

• ChemBase ID: 166672
• Molecular Formular: C12H30N6O8Pt2
• Molecular Mass: 776.558
• Monoisotopic Mass: 776.14209395
• SMILES: C1CC[C@@H]2[C@@H](C1)[NH2+][Pt-2]1([NH2+]2)[OH+][Pt-2]2([OH+]1)[NH2+][C@@H]1CCCC[C@H]1[NH2+]2.[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]
• Canonical SMILES: [OH+]1[Pt-2]2([OH+][Pt-2]31[NH2+][C@H]1[C@H]([NH2+]3)CCCC1)[NH2+][C@H]1[C@H]([NH2+]2)CCCC1.[O-][N+](=O)[O-].[O-][N+](=O)[O-]
• InChI: InChI=1S/2C6H14N2.2NO3.2HO.2Pt/c2*7-5-3-1-2-4-6(5)8;2*2-1(3)4;;;;/h2*5-6H,1-4,7-8H2;;;2*1H;;/q;;2*-1;2*+1;;/t2*5-,6-;;;;;;/m11....../s1
• InChIKey: UTJLQXUGAZTWDZ-NFPQPXRDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,3''aR,7aR,7''aR)-hexadecahydrodispiro[cyclohexa[d]1,3-diaza-2-platinacyclopentane-2,4'-[1,3]dioxa-[2,4]diplatinacyclobutane-2',2''-cyclohexa[d]1,3-diaza-2-platinacyclopentane]-1,1'',3,3'',1',3'-hexaium-2',2',2,2-tetrauide dinitrate
• IUPAC Traditional name: (3aR,3''aR,7aR,7''aR)-hexadecahydrodispiro[cyclohexa[d]1,3-diaza-2-platinacyclopentane-2,4'-[1,3]dioxa-[2,4]diplatinacyclobutane-2',2''-cyclohexa[d]1,3-diaza-2-platinacyclopentane]-1,1'',3,3'',1',3'-hexaium-2',2',2,2-tetrauide dinitrate
• Synonyms: (SP-4-2)-Di-oxobis[(1R,2R)-1,2-cyclohexanediamine-κN,κN']diplatinum(2+) Dinitrate; (SP-4-2)-Di-oxobis[(1R-trans)-1,2-cyclohexanediamine-N,N']diplatinum(2+) Dinitrate; Diaquo[(1R,2R)-1,2-cyclohexanediamine]platinum Dimer Dinitrate

Database IDs

• CAS Number: 82398-34-3
• PubChem SID: 162260805
• PubChem CID: 71315819

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 6
• LogD (pH = 5.5): -13.305086
• LogD (pH = 7.4): -12.68051
• Log P: 1.2364
• Molar Refractivity: 137.705 cm^3
• Polarizability: 44.98691 Å^3
• Polar Surface Area: 93.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D416765

A dimeric impurity of Oxaliplatin (O845075) with neoplasm-inhibiting activity.

REFERENCES

• Gill, D.: Dev. Oncol., 17, 267 (1984)