51O

Au(caffein-2-ylidene)2

Created:2015-07-10
Last modified:  2016-03-16

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Chemical Details

Formal Charge3
Atom Count55
Chiral Atom Count0
Bond Count58
Aromatic Bond Count10
2D diagram of 51O

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Chemical Component Summary

NameAu(caffein-2-ylidene)2
Systematic Name (OpenEye OEToolkits)bis[1,3,7,9-tetramethyl-2,6-bis(oxidanylidene)purin-9-ium-8-yl]gold(1+)
FormulaC18 H24 Au N8 O4
Molecular Weight613.401
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1N(c2c(C(N1C)=O)n(C)c([n+]2C)[Au+]c3n(c4c([n+]3C)N(C)C(=O)N(C)C4=O)C)C
SMILESCACTVS3.385CN1C(=O)N(C)c2c(n(C)c([Au+]c3n(C)c4C(=O)N(C)C(=O)N(C)c4[n+]3C)[n+]2C)C1=O
SMILESOpenEye OEToolkits1.9.2Cn1c2c([n+](c1[Au+]c3n(c4c([n+]3C)N(C(=O)N(C4=O)C)C)C)C)N(C(=O)N(C2=O)C)C
Canonical SMILESCACTVS3.385 CN1C(=O)N(C)c2c(n(C)c([Au+]c3n(C)c4C(=O)N(C)C(=O)N(C)c4[n+]3C)[n+]2C)C1=O
Canonical SMILESOpenEye OEToolkits1.9.2 Cn1c2c([n+](c1[Au+]c3n(c4c([n+]3C)N(C(=O)N(C4=O)C)C)C)C)N(C(=O)N(C2=O)C)C
InChIInChI1.03 InChI=1S/2C9H12N4O2.Au/c2*1-10-5-11(2)7-6(10)8(14)13(4)9(15)12(7)3;/h2*1-4H3;/q3*+1
InChIKeyInChI1.03 SLZDDFRROPDGQR-UHFFFAOYSA-N