[1-methyl-3-(2-methylpropyl)-2,6-bis(oxidanylidene)purin-7-yl]methyl benzoate

Systemtic Name: [1-methyl-3-(2-methylpropyl)-2,6-bis(oxidanylidene)purin-7-yl]methyl benzoate Openeye Name: (3-isobutyl-1-methyl-2,6-dioxo-purin-7-yl)methyl benzoate CAS Name: benzoic acid [1-methyl-3-(2-methylpropyl)-2,6-dioxo-7-purinyl]methyl ester IUPAC Name: [1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate Traditional Name: benzoic acid (3-isobutyl-2,6-diketo-1-methyl-purin-7-yl)methyl ester Formula: C18H20N4O4 MolecularWeight: 356.3758

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)COC(=O)C3=CC=CC=C3

Isomeric SMILES

CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)COC(=O)C3=CC=CC=C3

InChI

InChI=1S/C18H20N4O4/c1-12(2)9-22-15-14(16(23)20(3)18(22)25)21(10-19-15)11-26-17(24)13-7-5-4-6-8-13/h4-8,10,12H,9,11H2,1-3H3