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

Systemtic Name: 7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-1-methyl-8-piperazin-1-yl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-1-methyl-8-piperazin-1-yl-purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-2-(1H-imidazol-2-ylthio)-1-methyl-8-(1-piperazinyl)-6-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-2-(1H-imidazol-2-ylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-2-(1H-imidazol-2-ylthio)-1-methyl-8-piperazino-purin-6-one; 2,2,2-trifluoroacetic acid Formula: C19H21F3N8O3S MolecularWeight: 498.48205

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)SC4=NC=CN4.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)SC4=NC=CN4.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C17H20N8OS.C2HF3O2/c1-3-4-9-25-12-13(21-16(25)24-10-7-18-8-11-24)22-17(23(2)14(12)26)27-15-19-5-6-20-15;3-2(4,5)1(6)7/h5-6,18H,7-11H2,1-2H3,(H,19,20);(H,6,7)