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

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 4-methylbenzoate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl 4-methylbenzoate CAS Name: 4-methylbenzoic acid (3-butyl-7-ethyl-2,6-dioxo-8-purinyl)methyl ester IUPAC Name: (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate Traditional Name: 4-methylbenzoic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C20H24N4O4 MolecularWeight: 384.42896

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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)CC

Isomeric SMILES

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

InChI

InChI=1S/C20H24N4O4/c1-4-6-11-24-17-16(18(25)22-20(24)27)23(5-2)15(21-17)12-28-19(26)14-9-7-13(3)8-10-14/h7-10H,4-6,11-12H2,1-3H3,(H,22,25,27)