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

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 8-(3-amino-1-piperidyl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methyl-purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 8-(3-amino-1-piperidinyl)-2-(tert-butylthio)-7-but-2-ynyl-1-methyl-6-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 8-(3-aminopiperidin-1-yl)-2-tert-butylsulfanyl-7-but-2-ynyl-1-methylpurin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 8-(3-aminopiperidino)-2-(tert-butylthio)-7-but-2-ynyl-1-methyl-purin-6-one; 2,2,2-trifluoroacetic acid Formula: C21H29F3N6O3S MolecularWeight: 502.55357

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N=C(N(C2=O)C)SC(C)(C)C.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N=C(N(C2=O)C)SC(C)(C)C.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C19H28N6OS.C2HF3O2/c1-6-7-11-25-14-15(21-17(25)24-10-8-9-13(20)12-24)22-18(23(5)16(14)26)27-19(2,3)4;3-2(4,5)1(6)7/h13H,8-12,20H2,1-5H3;(H,6,7)