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

Systemtic Name: 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperazin-1-yl-3H-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperazin-1-yl-3H-purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 2-(tert-butylthio)-7-but-2-ynyl-8-(1-piperazinyl)-3H-purin-6-one; 2,2,2-trifluoroacetic acid IUPAC Name: 2-tert-butylsulfanyl-7-but-2-ynyl-8-piperazin-1-yl-3H-purin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 2-(tert-butylthio)-7-but-2-ynyl-8-piperazino-3H-purin-6-one; 2,2,2-trifluoroacetic acid Formula: C19H25F3N6O3S MolecularWeight: 474.50041

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H24N6OS.C2HF3O2/c1-5-6-9-23-12-13(20-16(23)22-10-7-18-8-11-22)19-15(21-14(12)24)25-17(2,3)4;3-2(4,5)1(6)7/h18H,7-11H2,1-4H3,(H,19,21,24);(H,6,7)