[3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 4-cyanobenzoate

Systemtic Name: [3-butyl-7-methyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 4-cyanobenzoate Openeye Name: (3-butyl-7-methyl-2,6-dioxo-purin-8-yl)methyl 4-cyanobenzoate CAS Name: 4-cyanobenzoic acid (3-butyl-7-methyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-cyanobenzoate Traditional Name: 4-cyanobenzoic acid (3-butyl-2,6-diketo-7-methyl-purin-8-yl)methyl ester Formula: C19H19N5O4 MolecularWeight: 381.38526

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H19N5O4/c1-3-4-9-24-16-15(17(25)22-19(24)27)23(2)14(21-16)11-28-18(26)13-7-5-12(10-20)6-8-13/h5-8H,3-4,9,11H2,1-2H3,(H,22,25,27)