7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione

Systemtic Name: 7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione Openeye Name: 7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione CAS Name: 7-[2-(4-morpholin-4-iumyl)ethyl]-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione IUPAC Name: 7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione Traditional Name: 7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-8-[3-(trifluoromethyl)phenyl]xanthine Formula: C21H25F3N5O3+ MolecularWeight: 452.45011

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC(=CC=C3)C(F)(F)F)CC[NH+]4CCOCC4

Isomeric SMILES

CCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=CC(=CC=C3)C(F)(F)F)CC[NH+]4CCOCC4

InChI

InChI=1S/C21H24F3N5O3/c1-2-6-29-18-16(19(30)26-20(29)31)28(8-7-27-9-11-32-12-10-27)17(25-18)14-4-3-5-15(13-14)21(22,23)24/h3-5,13H,2,6-12H2,1H3,(H,26,30,31)/p+1