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61758-77-8 molecular structure
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platinum(4+) ion (1S,2S)-cyclohexane-1,2-diaminide oxalate

ChemBase ID: 175961
Molecular Formular: C8H12N2O4Pt
Molecular Mass: 395.26988
Monoisotopic Mass: 395.04449787
SMILES and InChIs

SMILES:
C1CC[C@@H]([C@H](C1)[NH-])[NH-].C(=O)(C(=O)[O-])[O-].[Pt+4]
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-;;/m0../s1
InChIKey:
DWAFYCQODLXJNR-USPAICOZSA-L

Cite this record

CBID:175961 http://www.chembase.cn/molecule-175961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
platinum(4+) ion (1S,2S)-cyclohexane-1,2-diaminide oxalate
IUPAC Traditional name
platinum(4+) ion (1S,2S)-cyclohexane-1,2-diaminide oxalate
Synonyms
[SP-4-2-(1S-trans)]-(1,2-Cyclohexanediamine-N,N')[ethanedioato(2-)-O,O']platinum
(SP-4-2)-[(1S,2S)-1,2-Cyclohexanediamine-kN,kN'][ethanedioato(2-)-kO1,kO2]platinum
(1S-trans)-1,2-Cyclohexanediamine Platinum Complex
(S,S)-Oxaliplatin
CAS Number
61758-77-8
PubChem SID
164231871
PubChem CID
54587896

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC O845080 external link Add to cart
PubChem 54587896 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 54587896 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.8559394  LogD (pH = 7.4) -2.7383268 
Log P -0.007973737  Molar Refractivity 30.637 cm3
Polarizability 12.746525 Å3 Polar Surface Area 40.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O845080 external link
The (S,S) Oxaliplatin isomer. Third generation platinum complex. An antitumor agent with activity against colorectal cancer. Cytotoxicity follows the formation of adducts with DNA. Antineoplastic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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