methyl 4-[[7-(2-methylpropyl)-2,6-bis(oxidanylidene)-3-(phenylmethyl)purin-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[7-(2-methylpropyl)-2,6-bis(oxidanylidene)-3-(phenylmethyl)purin-1-yl]methyl]benzoate Openeye Name: methyl 4-[(3-benzyl-7-isobutyl-2,6-dioxo-purin-1-yl)methyl]benzoate CAS Name: 4-[[7-(2-methylpropyl)-2,6-dioxo-3-(phenylmethyl)-1-purinyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]methyl]benzoate Traditional Name: 4-[(3-benzyl-7-isobutyl-2,6-diketo-purin-1-yl)methyl]benzoic acid methyl ester Formula: C25H26N4O4 MolecularWeight: 446.49834

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)OC

Isomeric SMILES

CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=CC=C(C=C4)C(=O)OC

InChI

InChI=1S/C25H26N4O4/c1-17(2)13-27-16-26-22-21(27)23(30)29(15-19-9-11-20(12-10-19)24(31)33-3)25(32)28(22)14-18-7-5-4-6-8-18/h4-12,16-17H,13-15H2,1-3H3