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

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 4-cyanobenzoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 4-cyanobenzoate CAS Name: 4-cyanobenzoic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-cyanobenzoate Traditional Name: 4-cyanobenzoic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C21H23N5O4 MolecularWeight: 409.43842

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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)CCC

Isomeric SMILES

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

InChI

InChI=1S/C21H23N5O4/c1-3-5-11-26-18-17(19(27)24-21(26)29)25(10-4-2)16(23-18)13-30-20(28)15-8-6-14(12-22)7-9-15/h6-9H,3-5,10-11,13H2,1-2H3,(H,24,27,29)