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

Systemtic Name: [3-butyl-2,6-bis(oxidanylidene)-7-propyl-purin-8-yl]methyl 4-(trifluoromethyl)benzoate Openeye Name: (3-butyl-2,6-dioxo-7-propyl-purin-8-yl)methyl 4-(trifluoromethyl)benzoate CAS Name: 4-(trifluoromethyl)benzoic 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-(trifluoromethyl)benzoate Traditional Name: 4-(trifluoromethyl)benzoic acid (3-butyl-2,6-diketo-7-propyl-purin-8-yl)methyl ester Formula: C21H23F3N4O4 MolecularWeight: 452.42693

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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(F)(F)F)CCC

Isomeric SMILES

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

InChI

InChI=1S/C21H23F3N4O4/c1-3-5-11-28-17-16(18(29)26-20(28)31)27(10-4-2)15(25-17)12-32-19(30)13-6-8-14(9-7-13)21(22,23)24/h6-9H,3-5,10-12H2,1-2H3,(H,26,29,31)