3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 3-(4-methylphenyl)sulfanylpropanoate

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 3-(4-methylphenyl)sulfanylpropanoate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 3-(p-tolylsulfanyl)propanoate CAS Name: 3-[(4-methylphenyl)thio]propanoic acid 3-(3,7-dimethyl-2,6-dioxo-1-purinyl)propyl ester IUPAC Name: 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 3-(4-methylphenyl)sulfanylpropanoate Traditional Name: 3-(p-tolylthio)propionic acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C20H24N4O4S MolecularWeight: 416.49396

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCC(=O)OCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SCCC(=O)OCCCN2C(=O)C3=C(N=CN3C)N(C2=O)C

InChI

InChI=1S/C20H24N4O4S/c1-14-5-7-15(8-6-14)29-12-9-16(25)28-11-4-10-24-19(26)17-18(21-13-22(17)2)23(3)20(24)27/h5-8,13H,4,9-12H2,1-3H3