1,3-dimethyl-7-phenyl-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 1,3-dimethyl-7-phenyl-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 1,3-dimethyl-7-phenyl-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-trifluoroacetic acid CAS Name: 1,3-dimethyl-7-phenyl-8-(1-piperazinyl)purine-2,6-dione; 2,2,2-trifluoroacetic acid IUPAC Name: 1,3-dimethyl-7-phenyl-8-piperazin-1-ylpurine-2,6-dione; 2,2,2-trifluoroacetic acid Traditional Name: 1,3-dimethyl-7-phenyl-8-piperazino-xanthine; 2,2,2-trifluoroacetic acid Formula: C19H21F3N6O4 MolecularWeight: 454.40305

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)C4=CC=CC=C4.C(=O)(C(F)(F)F)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)C4=CC=CC=C4.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C17H20N6O2.C2HF3O2/c1-20-14-13(15(24)21(2)17(20)25)23(12-6-4-3-5-7-12)16(19-14)22-10-8-18-9-11-22;3-2(4,5)1(6)7/h3-7,18H,8-11H2,1-2H3;(H,6,7)