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

Systemtic Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-thiophen-2-ylsulfanyl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(2-thienylsulfanyl)purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-1-methyl-8-(1-piperazinyl)-2-(thiophen-2-ylthio)-6-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-thiophen-2-ylsulfanylpurin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-1-methyl-8-piperazino-2-(2-thienylthio)purin-6-one; 2,2,2-trifluoroacetic acid Formula: C20H21F3N6O3S2 MolecularWeight: 514.54435

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)SC4=CC=CS4.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)SC4=CC=CS4.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C18H20N6OS2.C2HF3O2/c1-3-4-9-24-14-15(20-17(24)23-10-7-19-8-11-23)21-18(22(2)16(14)25)27-13-6-5-12-26-13;3-2(4,5)1(6)7/h5-6,12,19H,7-11H2,1-2H3;(H,6,7)