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

Systemtic Name: methyl 4-[7-ethyl-2,6-bis(oxidanylidene)-3-(phenylmethyl)purin-8-yl]benzoate Openeye Name: methyl 4-(3-benzyl-7-ethyl-2,6-dioxo-purin-8-yl)benzoate CAS Name: 4-[7-ethyl-2,6-dioxo-3-(phenylmethyl)-8-purinyl]benzoic acid methyl ester IUPAC Name: methyl 4-(3-benzyl-7-ethyl-2,6-dioxopurin-8-yl)benzoate Traditional Name: 4-(3-benzyl-7-ethyl-2,6-diketo-purin-8-yl)benzoic acid methyl ester Formula: C22H20N4O4 MolecularWeight: 404.4186

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(N=C1C3=CC=C(C=C3)C(=O)OC)N(C(=O)NC2=O)CC4=CC=CC=C4

Isomeric SMILES

CCN1C2=C(N=C1C3=CC=C(C=C3)C(=O)OC)N(C(=O)NC2=O)CC4=CC=CC=C4

InChI

InChI=1S/C22H20N4O4/c1-3-25-17-19(23-18(25)15-9-11-16(12-10-15)21(28)30-2)26(22(29)24-20(17)27)13-14-7-5-4-6-8-14/h4-12H,3,13H2,1-2H3,(H,24,27,29)