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

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 4-cyanobenzoate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl 4-cyanobenzoate CAS Name: 4-cyanobenzoic 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-cyanobenzoate Traditional Name: 4-cyanobenzoic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C20H21N5O4 MolecularWeight: 395.41184

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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#N)CC

Isomeric SMILES

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

InChI

InChI=1S/C20H21N5O4/c1-3-5-10-25-17-16(18(26)23-20(25)28)24(4-2)15(22-17)12-29-19(27)14-8-6-13(11-21)7-9-14/h6-9H,3-5,10,12H2,1-2H3,(H,23,26,28)