2-(1H-benzimidazol-2-ylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purin-6-one

Systemtic Name: 2-(1H-benzimidazol-2-ylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purin-6-one Openeye Name: 2-(1H-benzimidazol-2-ylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purin-6-one CAS Name: 2-(1H-benzimidazol-2-ylthio)-7-but-2-ynyl-1-methyl-8-(1-piperazinyl)-6-purinone IUPAC Name: 2-(1H-benzimidazol-2-ylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one Traditional Name: 2-(1H-benzimidazol-2-ylthio)-7-but-2-ynyl-1-methyl-8-piperazino-purin-6-one Formula: C21H22N8OS MolecularWeight: 434.51738

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)SC4=NC5=CC=CC=C5N4

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)SC4=NC5=CC=CC=C5N4

InChI

InChI=1S/C21H22N8OS/c1-3-4-11-29-16-17(25-20(29)28-12-9-22-10-13-28)26-21(27(2)18(16)30)31-19-23-14-7-5-6-8-15(14)24-19/h5-8,22H,9-13H2,1-2H3,(H,23,24)