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

Systemtic Name: 7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperazin-1-yl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperazin-1-yl-purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-(1-piperazinyl)-6-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-2-ethylsulfonyl-1-methyl-8-piperazin-1-ylpurin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-2-esyl-1-methyl-8-piperazino-purin-6-one; 2,2,2-trifluoroacetic acid Formula: C18H23F3N6O5S MolecularWeight: 492.47263

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)C1=NC2=C(C(=O)N1C)N(C(=N2)N3CCNCC3)CC#CC.C(=O)(C(F)(F)F)O

Isomeric SMILES

CCS(=O)(=O)C1=NC2=C(C(=O)N1C)N(C(=N2)N3CCNCC3)CC#CC.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C16H22N6O3S.C2HF3O2/c1-4-6-9-22-12-13(18-15(22)21-10-7-17-8-11-21)19-16(20(3)14(12)23)26(24,25)5-2;3-2(4,5)1(6)7/h17H,5,7-11H2,1-3H3;(H,6,7)