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

Systemtic Name: 1,3-dimethyl-7-naphthalen-1-yl-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 1,3-dimethyl-7-(1-naphthyl)-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-trifluoroacetic acid CAS Name: 1,3-dimethyl-7-(1-naphthalenyl)-8-(1-piperazinyl)purine-2,6-dione; 2,2,2-trifluoroacetic acid IUPAC Name: 1,3-dimethyl-7-naphthalen-1-yl-8-piperazin-1-ylpurine-2,6-dione; 2,2,2-trifluoroacetic acid Traditional Name: 1,3-dimethyl-7-(1-naphthyl)-8-piperazino-xanthine; 2,2,2-trifluoroacetic acid Formula: C23H23F3N6O4 MolecularWeight: 504.46173

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)C4=CC=CC5=CC=CC=C54.C(=O)(C(F)(F)F)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)C4=CC=CC5=CC=CC=C54.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C21H22N6O2.C2HF3O2/c1-24-18-17(19(28)25(2)21(24)29)27(20(23-18)26-12-10-22-11-13-26)16-9-5-7-14-6-3-4-8-15(14)16;3-2(4,5)1(6)7/h3-9,22H,10-13H2,1-2H3;(H,6,7)