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82398-34-3 molecular structure
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(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 and InChIs

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

Cite this record

CBID:166672 http://www.chembase.cn/molecule-166672.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
82398-34-3
PubChem SID
162260805
PubChem CID
71315819

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D416765 external link Add to cart
PubChem 71315819 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71315819 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -13.305086  LogD (pH = 7.4) -12.68051 
Log P 1.2364  Molar Refractivity 137.705 cm3
Polarizability 44.98691 Å3 Polar Surface Area 93.62 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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 - D416765 external link
A dimeric impurity of Oxaliplatin (O845075) with neoplasm-inhibiting activity.

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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