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

Systemtic Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propylsulfanyl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propylsulfanyl-purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-1-methyl-8-(1-piperazinyl)-2-(propylthio)-6-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-propylsulfanylpurin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-1-methyl-8-piperazino-2-(propylthio)purin-6-one; 2,2,2-trifluoroacetic acid Formula: C19H25F3N6O3S MolecularWeight: 474.50041

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=NC2=C(C(=O)N1C)N(C(=N2)N3CCNCC3)CC#CC.C(=O)(C(F)(F)F)O

Isomeric SMILES

CCCSC1=NC2=C(C(=O)N1C)N(C(=N2)N3CCNCC3)CC#CC.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C17H24N6OS.C2HF3O2/c1-4-6-9-23-13-14(19-16(23)22-10-7-18-8-11-22)20-17(25-12-5-2)21(3)15(13)24;3-2(4,5)1(6)7/h18H,5,7-12H2,1-3H3;(H,6,7)