7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)purin-6-one

Systemtic Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)purin-6-one Openeye Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)purin-6-one CAS Name: 7-but-2-ynyl-1-methyl-8-(1-piperazinyl)-2-(1H-1,2,4-triazol-5-ylthio)-6-purinone IUPAC Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)purin-6-one Traditional Name: 7-but-2-ynyl-1-methyl-8-piperazino-2-(1H-1,2,4-triazol-5-ylthio)purin-6-one Formula: C16H19N9OS MolecularWeight: 385.44676

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)SC4=NC=NN4

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)SC4=NC=NN4

InChI

InChI=1S/C16H19N9OS/c1-3-4-7-25-11-12(20-15(25)24-8-5-17-6-9-24)21-16(23(2)13(11)26)27-14-18-10-19-22-14/h10,17H,5-9H2,1-2H3,(H,18,19,22)