[3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 2-(2-methylphenyl)sulfanylethanoate

Systemtic Name: [3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 2-(2-methylphenyl)sulfanylethanoate Openeye Name: (3-butyl-7-methyl-2,6-dioxo-purin-8-yl)methyl 2-(o-tolylsulfanyl)acetate CAS Name: 2-[(2-methylphenyl)thio]acetic acid (3-butyl-7-methyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(2-methylphenyl)sulfanylacetate Traditional Name: 2-(o-tolylthio)acetic acid (3-butyl-2,6-diketo-7-methyl-purin-8-yl)methyl ester Formula: C20H24N4O4S MolecularWeight: 416.49396

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)CSC3=CC=CC=C3C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)CSC3=CC=CC=C3C)C

InChI

InChI=1S/C20H24N4O4S/c1-4-5-10-24-18-17(19(26)22-20(24)27)23(3)15(21-18)11-28-16(25)12-29-14-9-7-6-8-13(14)2/h6-9H,4-5,10-12H2,1-3H3,(H,22,26,27)