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

Systemtic Name: 3-[3,7-dimethyl-2,6-bis(oxidanylidene)purin-1-yl]propyl 5-methyl-1-phenyl-pyrazole-4-carboxylate Openeye Name: 3-(3,7-dimethyl-2,6-dioxo-purin-1-yl)propyl 5-methyl-1-phenyl-pyrazole-4-carboxylate CAS Name: 5-methyl-1-phenyl-4-pyrazolecarboxylic acid 3-(3,7-dimethyl-2,6-dioxo-1-purinyl)propyl ester IUPAC Name: 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 5-methyl-1-phenylpyrazole-4-carboxylate Traditional Name: 5-methyl-1-phenyl-pyrazole-4-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=C(C=NN1C2=CC=CC=C2)C(=O)OCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

Isomeric SMILES

CC1=C(C=NN1C2=CC=CC=C2)C(=O)OCCCN3C(=O)C4=C(N=CN4C)N(C3=O)C

InChI

InChI=1S/C21H22N6O4/c1-14-16(12-23-27(14)15-8-5-4-6-9-15)20(29)31-11-7-10-26-19(28)17-18(22-13-24(17)2)25(3)21(26)30/h4-6,8-9,12-13H,7,10-11H2,1-3H3