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

Systemtic Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-prop-2-enyl-purine-2,6-dione; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 3-allyl-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purine-2,6-dione; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-1-methyl-8-(1-piperazinyl)-3-prop-2-enylpurine-2,6-dione; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-3-prop-2-enylpurine-2,6-dione; 2,2,2-trifluoroacetic acid Traditional Name: 3-allyl-7-but-2-ynyl-1-methyl-8-piperazino-xanthine; 2,2,2-trifluoroacetic acid Formula: C19H23F3N6O4 MolecularWeight: 456.41893

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)CC=C.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)CC=C.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C17H22N6O2.C2HF3O2/c1-4-6-10-22-13-14(19-16(22)21-11-7-18-8-12-21)23(9-5-2)17(25)20(3)15(13)24;3-2(4,5)1(6)7/h5,18H,2,7-12H2,1,3H3;(H,6,7)