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

Systemtic Name: 2-butan-2-ylsulfanyl-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-sec-butylsulfanyl-purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 2-(butan-2-ylthio)-7-but-2-ynyl-1-methyl-8-(1-piperazinyl)-6-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 2-butan-2-ylsulfanyl-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-1-methyl-8-piperazino-2-(sec-butylthio)purin-6-one; 2,2,2-trifluoroacetic acid Formula: C20H27F3N6O3S MolecularWeight: 488.52699

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)SC1=NC2=C(C(=O)N1C)N(C(=N2)N3CCNCC3)CC#CC.C(=O)(C(F)(F)F)O

Isomeric SMILES

CCC(C)SC1=NC2=C(C(=O)N1C)N(C(=N2)N3CCNCC3)CC#CC.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C18H26N6OS.C2HF3O2/c1-5-7-10-24-14-15(20-17(24)23-11-8-19-9-12-23)21-18(22(4)16(14)25)26-13(3)6-2;3-2(4,5)1(6)7/h13,19H,6,8-12H2,1-4H3;(H,6,7)