8-(3-azanylpiperidin-1-yl)-3-methyl-1-phenacyl-7-[[3-(trifluoromethyloxy)phenyl]methyl]purine-2,6-dione

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-3-methyl-1-phenacyl-7-[[3-(trifluoromethyloxy)phenyl]methyl]purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-3-methyl-1-phenacyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-3-methyl-1-phenacyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-3-methyl-1-phenacyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-3-methyl-1-phenacyl-7-[3-(trifluoromethoxy)benzyl]xanthine Formula: C27H27F3N6O4 MolecularWeight: 556.53629

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CC(=O)C3=CC=CC=C3)N(C(=N2)N4CCCC(C4)N)CC5=CC(=CC=C5)OC(F)(F)F

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CC(=O)C3=CC=CC=C3)N(C(=N2)N4CCCC(C4)N)CC5=CC(=CC=C5)OC(F)(F)F

InChI

InChI=1S/C27H27F3N6O4/c1-33-23-22(24(38)36(26(33)39)16-21(37)18-8-3-2-4-9-18)35(25(32-23)34-12-6-10-19(31)15-34)14-17-7-5-11-20(13-17)40-27(28,29)30/h2-5,7-9,11,13,19H,6,10,12,14-16,31H2,1H3