3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 3-(p-tolyl)-1H-pyrazole-5-carboxylate CAS Name: 3-(4-methylphenyl)-1H-pyrazole-5-carboxylic 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)-1H-pyrazole-5-carboxylate Traditional Name: 3-(p-tolyl)-1H-pyrazole-5-carboxylic acid 3-(2,6-diketo-3,7-dimethyl-purin-1-yl)propyl ester Formula: C21H22N6O4 MolecularWeight: 422.43718

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N6O4/c1-13-5-7-14(8-6-13)15-11-16(24-23-15)20(29)31-10-4-9-27-19(28)17-18(22-12-25(17)2)26(3)21(27)30/h5-8,11-12H,4,9-10H2,1-3H3,(H,23,24)