2-(1,3-benzoxazol-2-ylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purin-6-one

Systemtic Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purin-6-one Openeye Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purin-6-one CAS Name: 2-(1,3-benzoxazol-2-ylthio)-7-but-2-ynyl-1-methyl-8-(1-piperazinyl)-6-purinone IUPAC Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one Traditional Name: 2-(1,3-benzoxazol-2-ylthio)-7-but-2-ynyl-1-methyl-8-piperazino-purin-6-one Formula: C21H21N7O2S MolecularWeight: 435.50214

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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=C5O4

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)SC4=NC5=CC=CC=C5O4

InChI

InChI=1S/C21H21N7O2S/c1-3-4-11-28-16-17(24-19(28)27-12-9-22-10-13-27)25-20(26(2)18(16)29)31-21-23-14-7-5-6-8-15(14)30-21/h5-8,22H,9-13H2,1-2H3