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

Systemtic Name: 7-but-2-ynyl-1-methyl-2-(3-oxidanylpropylsulfanyl)-8-piperazin-1-yl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-2-(3-hydroxypropylsulfanyl)-1-methyl-8-piperazin-1-yl-purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-2-(3-hydroxypropylthio)-1-methyl-8-(1-piperazinyl)-6-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-2-(3-hydroxypropylsulfanyl)-1-methyl-8-piperazin-1-ylpurin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-2-(3-hydroxypropylthio)-1-methyl-8-piperazino-purin-6-one; 2,2,2-trifluoroacetic acid Formula: C19H25F3N6O4S MolecularWeight: 490.49981

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H24N6O2S.C2HF3O2/c1-3-4-8-23-13-14(19-16(23)22-9-6-18-7-10-22)20-17(21(2)15(13)25)26-12-5-11-24;3-2(4,5)1(6)7/h18,24H,5-12H2,1-2H3;(H,6,7)