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

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 3,4-dimethylbenzoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 3,4-dimethylbenzoate CAS Name: 3,4-dimethylbenzoic acid (3-butyl-2,6-dioxo-7-propyl-8-purinyl)methyl ester IUPAC Name: (3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3,4-dimethylbenzoate Traditional Name: 3,4-dimethylbenzoic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C22H28N4O4 MolecularWeight: 412.48212

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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)C)CCC

Isomeric SMILES

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

InChI

InChI=1S/C22H28N4O4/c1-5-7-11-26-19-18(20(27)24-22(26)29)25(10-6-2)17(23-19)13-30-21(28)16-9-8-14(3)15(4)12-16/h8-9,12H,5-7,10-11,13H2,1-4H3,(H,24,27,29)