3-methyl-1-phenacyl-8-piperazin-1-yl-7-prop-2-enyl-purine-2,6-dione; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 3-methyl-1-phenacyl-8-piperazin-1-yl-7-prop-2-enyl-purine-2,6-dione; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-allyl-3-methyl-1-phenacyl-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-trifluoroacetic acid CAS Name: 3-methyl-1-phenacyl-8-(1-piperazinyl)-7-prop-2-enylpurine-2,6-dione; 2,2,2-trifluoroacetic acid IUPAC Name: 3-methyl-1-phenacyl-8-piperazin-1-yl-7-prop-2-enylpurine-2,6-dione; 2,2,2-trifluoroacetic acid Traditional Name: 7-allyl-3-methyl-1-phenacyl-8-piperazino-xanthine; 2,2,2-trifluoroacetic acid Formula: C23H25F3N6O5 MolecularWeight: 522.47701

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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)N4CCNCC4)CC=C.C(=O)(C(F)(F)F)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CC(=O)C3=CC=CC=C3)N(C(=N2)N4CCNCC4)CC=C.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C21H24N6O3.C2HF3O2/c1-3-11-26-17-18(23-20(26)25-12-9-22-10-13-25)24(2)21(30)27(19(17)29)14-16(28)15-7-5-4-6-8-15;3-2(4,5)1(6)7/h3-8,22H,1,9-14H2,2H3;(H,6,7)