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

Systemtic Name: [3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 3-methylbenzoate Openeye Name: (3-butyl-7-methyl-2,6-dioxo-purin-8-yl)methyl 3-methylbenzoate CAS Name: 3-methylbenzoic acid (3-butyl-7-methyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-methylbenzoate Traditional Name: 3-methylbenzoic acid (3-butyl-2,6-diketo-7-methyl-purin-8-yl)methyl ester Formula: C19H22N4O4 MolecularWeight: 370.40238

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC(=CC=C3)C)C

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)COC(=O)C3=CC(=CC=C3)C)C

InChI

InChI=1S/C19H22N4O4/c1-4-5-9-23-16-15(17(24)21-19(23)26)22(3)14(20-16)11-27-18(25)13-8-6-7-12(2)10-13/h6-8,10H,4-5,9,11H2,1-3H3,(H,21,24,26)