7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperazin-1-yl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperazin-1-yl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperazin-1-yl-purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-1-methyl-2-(methylthio)-8-(1-piperazinyl)-6-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-1-methyl-2-methylsulfanyl-8-piperazin-1-ylpurin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-1-methyl-2-(methylthio)-8-piperazino-purin-6-one; 2,2,2-trifluoroacetic acid Formula: C17H21F3N6O3S MolecularWeight: 446.44725

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H20N6OS.C2HF3O2/c1-4-5-8-21-11-12(18-15(23-3)19(2)13(11)22)17-14(21)20-9-6-16-7-10-20;3-2(4,5)1(6)7/h16H,6-10H2,1-3H3;(H,6,7)