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94042-08-7 molecular structure
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(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 and InChIs

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

Cite this record

CBID:166671 http://www.chembase.cn/molecule-166671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
94042-08-7
PubChem SID
162260804
PubChem CID
71315818

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D416760 external link Add to cart
PubChem 71315818 external link
Data Source Data ID Price
TRC
D416760 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315818 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.019148  H Acceptors
H Donor LogD (pH = 5.5) -8.004934 
LogD (pH = 7.4) -8.003818  Log P -0.7254 
Molar Refractivity 84.3674 cm3 Polarizability 25.266888 Å3
Polar Surface Area 60.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol( Sparingly) expand Show data source
Water (Sparingly) expand Show data source
Apperance
Off-White to Beige Solid expand Show data source
Melting Point
>225°C (dec.) expand Show data source
Storage Condition
Hygroscopic, Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D416760 external link
Oxaliplatin (O845075) intermediate as anti-cancer therapeutic agent and dual therapeutic/imaging contrast agent.

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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