ISDA: 5CCW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 51O

IUPAC Name: Au(caffein-2-ylidene)2

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c2c(c(=O)[nH]1)N[C-2](->[Au]<-[C-2]1Nc3[nH]c(=O)[nH]c(=O)c3N1)N2

InChI: InChI=1S/2C5H4N4O2.Au/c2*10-4-2-3(7-1-6-2)8-5(11)9-4;/h2*6H,(H3,7,8,9,10,11);/q2*-2;

InChI Key: BYITWPXHNFTHFH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H24 Au N8 O4

Molecular weight: 613.401

Hydrogen Bond Acceptor: 12

Hydrogen Bond Donor: 0

Rotatable Bonds: 8

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[(8R)-1,3,7,9-tetramethyl-2,6-dioxo-2,3,6,7,8,9-hexahydro-1H-purin-8-yl][(8S)-1,3,7,9-tetramethyl-2,6-dioxo-2,3,6,7,8,9-hexahydro-1H-purin-8-yl]gold(1+)
OpenEye OEToolkits	3.1.0.0	bis[1,3,7,9-tetramethyl-2,6-bis(oxidanylidene)purin-8-yl]gold(1+)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN1C=2C(=O)N(C)C(=O)N(C)C=2N(C)C1[Au+]C1N(C)C=2C(=O)N(C)C(=O)N(C)C=2N1C
InChI	InChI	1.06	InChI=1S/2C9H13N4O2.Au/c21-10-5-11(2)7-6(10)8(14)13(4)9(15)12(7)3;/h25H,1-4H3;/q;;+1
InChIKey	InChI	1.06	KFEAJSOESINENJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[Au+].CN1CN(C)C2=C1N(C)C(=O)N(C)C2=O.CN3CN(C)C4=C3N(C)C(=O)N(C)C4=O
SMILES	CACTVS	3.385	[Au+].CN1CN(C)C2=C1N(C)C(=O)N(C)C2=O.CN3CN(C)C4=C3N(C)C(=O)N(C)C4=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1C2=C(N(C(=O)N(C2=O)C)C)N([C]1[Au+][C]3N(C4=C(N3C)N(C(=O)N(C4=O)C)C)C)C
SMILES	OpenEye OEToolkits	3.1.0.0	CN1C2=C(N(C(=O)N(C2=O)C)C)N([C]1[Au+][C]3N(C4=C(N3C)N(C(=O)N(C4=O)C)C)C)C