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

Systemtic Name: [3-butyl-7-ethyl-2,6-bis(oxidanylidene)purin-8-yl]methyl 4-(trifluoromethyloxy)benzoate Openeye Name: (3-butyl-7-ethyl-2,6-dioxo-purin-8-yl)methyl 4-(trifluoromethoxy)benzoate CAS Name: 4-(trifluoromethoxy)benzoic 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-(trifluoromethoxy)benzoate Traditional Name: 4-(trifluoromethoxy)benzoic acid (3-butyl-7-ethyl-2,6-diketo-purin-8-yl)methyl ester Formula: C20H21F3N4O5 MolecularWeight: 454.39975

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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)OC(F)(F)F)CC

Isomeric SMILES

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

InChI

InChI=1S/C20H21F3N4O5/c1-3-5-10-27-16-15(17(28)25-19(27)30)26(4-2)14(24-16)11-31-18(29)12-6-8-13(9-7-12)32-20(21,22)23/h6-9H,3-5,10-11H2,1-2H3,(H,25,28,30)