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

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 3-(4-methylphenyl)thiophene-2-carboxylate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 3-(p-tolyl)thiophene-2-carboxylate CAS Name: 3-(4-methylphenyl)-2-thiophenecarboxylic 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)thiophene-2-carboxylate Traditional Name: 3-(p-tolyl)thiophene-2-carboxylic acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C22H22N4O4S MolecularWeight: 438.49948

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=C(SC=C2)C(=O)OCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)C2=C(SC=C2)C(=O)OCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C22H22N4O4S/c1-14-5-7-15(8-6-14)16-9-12-31-18(16)21(28)30-11-4-10-26-20(27)17-19(23-13-24(17)2)25(3)22(26)29/h5-9,12-13H,4,10-11H2,1-3H3