2-[[3-methyl-7-[(3-methylphenyl)methyl]-2,6-bis(oxidanylidene)-9H-purin-7-ium-8-yl]sulfanyl]-N-phenyl-ethanamide

Systemtic Name: 2-[[3-methyl-7-[(3-methylphenyl)methyl]-2,6-bis(oxidanylidene)-9H-purin-7-ium-8-yl]sulfanyl]-N-phenyl-ethanamide Openeye Name: 2-[[3-methyl-7-(m-tolylmethyl)-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]-N-phenyl-acetamide CAS Name: 2-[[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxo-9H-purin-7-ium-8-yl]thio]-N-phenylacetamide IUPAC Name: 2-[[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]-N-phenylacetamide Traditional Name: 2-[[2,6-diketo-3-methyl-7-(3-methylbenzyl)-9H-purin-7-ium-8-yl]thio]-N-phenyl-acetamide Formula: C22H22N5O3S+ MolecularWeight: 436.50678

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[N+]2=C(NC3=C2C(=O)NC(=O)N3C)SCC(=O)NC4=CC=CC=C4

Isomeric SMILES

CC1=CC(=CC=C1)C[N+]2=C(NC3=C2C(=O)NC(=O)N3C)SCC(=O)NC4=CC=CC=C4

InChI

InChI=1S/C22H21N5O3S/c1-14-7-6-8-15(11-14)12-27-18-19(26(2)21(30)25-20(18)29)24-22(27)31-13-17(28)23-16-9-4-3-5-10-16/h3-11H,12-13H2,1-2H3,(H2,23,25,28,29,30)/p+1