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

Systemtic Name: 1-ethyl-3-methyl-8-piperazin-1-yl-7-prop-2-enyl-purine-2,6-dione; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-allyl-1-ethyl-3-methyl-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-trifluoroacetic acid CAS Name: 1-ethyl-3-methyl-8-(1-piperazinyl)-7-prop-2-enylpurine-2,6-dione; 2,2,2-trifluoroacetic acid IUPAC Name: 1-ethyl-3-methyl-8-piperazin-1-yl-7-prop-2-enylpurine-2,6-dione; 2,2,2-trifluoroacetic acid Traditional Name: 7-allyl-1-ethyl-3-methyl-8-piperazino-xanthine; 2,2,2-trifluoroacetic acid Formula: C17H23F3N6O4 MolecularWeight: 432.39753

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=O)C2=C(N=C(N2CC=C)N3CCNCC3)N(C1=O)C.C(=O)(C(F)(F)F)O

Isomeric SMILES

CCN1C(=O)C2=C(N=C(N2CC=C)N3CCNCC3)N(C1=O)C.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C15H22N6O2.C2HF3O2/c1-4-8-21-11-12(17-14(21)19-9-6-16-7-10-19)18(3)15(23)20(5-2)13(11)22;3-2(4,5)1(6)7/h4,16H,1,5-10H2,2-3H3;(H,6,7)