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

Systemtic Name: [3-butyl-7-(3-methylbutyl)-2,6-bis(oxidanylidene)purin-8-yl]methyl benzoate Openeye Name: (3-butyl-7-isopentyl-2,6-dioxo-purin-8-yl)methyl benzoate CAS Name: benzoic acid [3-butyl-7-(3-methylbutyl)-2,6-dioxo-8-purinyl]methyl ester IUPAC Name: [3-butyl-7-(3-methylbutyl)-2,6-dioxopurin-8-yl]methyl benzoate Traditional Name: benzoic acid (3-butyl-7-isoamyl-2,6-diketo-purin-8-yl)methyl ester Formula: C22H28N4O4 MolecularWeight: 412.48212

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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)CCC(C)C

Isomeric SMILES

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

InChI

InChI=1S/C22H28N4O4/c1-4-5-12-26-19-18(20(27)24-22(26)29)25(13-11-15(2)3)17(23-19)14-30-21(28)16-9-7-6-8-10-16/h6-10,15H,4-5,11-14H2,1-3H3,(H,24,27,29)