7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanyl-purin-6-one

Systemtic Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanyl-purin-6-one Openeye Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanyl-purin-6-one CAS Name: 7-but-2-ynyl-1-methyl-8-(1-piperazinyl)-2-(2-pyrimidinylthio)-6-purinone IUPAC Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-pyrimidin-2-ylsulfanylpurin-6-one Traditional Name: 7-but-2-ynyl-1-methyl-8-piperazino-2-(2-pyrimidylthio)purin-6-one Formula: C18H20N8OS MolecularWeight: 396.4694

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)SC4=NC=CC=N4

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)SC4=NC=CC=N4

InChI

InChI=1S/C18H20N8OS/c1-3-4-10-26-13-14(22-17(26)25-11-8-19-9-12-25)23-18(24(2)15(13)27)28-16-20-6-5-7-21-16/h5-7,19H,8-12H2,1-2H3