2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-bis(oxidanylidene)purin-8-yl]sulfanyl-N-phenethyl-ethanamide

Systemtic Name: 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-bis(oxidanylidene)purin-8-yl]sulfanyl-N-phenethyl-ethanamide Openeye Name: 2-[1,3-dimethyl-2,6-dioxo-7-(p-tolylmethyl)purin-8-yl]sulfanyl-N-phenethyl-acetamide CAS Name: 2-[[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxo-8-purinyl]thio]-N-phenethylacetamide IUPAC Name: 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-phenethylacetamide Traditional Name: 2-[[2,6-diketo-1,3-dimethyl-7-(4-methylbenzyl)purin-8-yl]thio]-N-phenethyl-acetamide Formula: C25H27N5O3S MolecularWeight: 477.57858

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(=O)NCCC4=CC=CC=C4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(=O)NCCC4=CC=CC=C4)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C25H27N5O3S/c1-17-9-11-19(12-10-17)15-30-21-22(28(2)25(33)29(3)23(21)32)27-24(30)34-16-20(31)26-14-13-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H,26,31)