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

Systemtic Name: 2-(2-azanylethylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 2-(2-aminoethylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 2-(2-aminoethylthio)-7-but-2-ynyl-1-methyl-8-(1-piperazinyl)-6-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 2-(2-aminoethylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 2-(2-aminoethylthio)-7-but-2-ynyl-1-methyl-8-piperazino-purin-6-one; 2,2,2-trifluoroacetic acid Formula: C18H24F3N7O3S MolecularWeight: 475.48847

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H23N7OS.C2HF3O2/c1-3-4-8-23-12-13(19-15(23)22-9-6-18-7-10-22)20-16(25-11-5-17)21(2)14(12)24;3-2(4,5)1(6)7/h18H,5-11,17H2,1-2H3;(H,6,7)