7-but-2-ynyl-8-piperazin-1-yl-2-propan-2-ylsulfanyl-3H-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 7-but-2-ynyl-8-piperazin-1-yl-2-propan-2-ylsulfanyl-3H-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-2-isopropylsulfanyl-8-piperazin-1-yl-3H-purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-8-(1-piperazinyl)-2-(propan-2-ylthio)-3H-purin-6-one; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-8-piperazin-1-yl-2-propan-2-ylsulfanyl-3H-purin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-2-(isopropylthio)-8-piperazino-3H-purin-6-one; 2,2,2-trifluoroacetic acid Formula: C18H23F3N6O3S MolecularWeight: 460.47383

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(NC(=NC2=O)SC(C)C)N=C1N3CCNCC3.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC#CCN1C2=C(NC(=NC2=O)SC(C)C)N=C1N3CCNCC3.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C16H22N6OS.C2HF3O2/c1-4-5-8-22-12-13(18-15(20-14(12)23)24-11(2)3)19-16(22)21-9-6-17-7-10-21;3-2(4,5)1(6)7/h11,17H,6-10H2,1-3H3,(H,18,20,23);(H,6,7)