1-(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)piperidine-3-carboxylic acid

Systemtic Name: 1-(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)piperidine-3-carboxylic acid Openeye Name: 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-yl-purin-2-yl)piperidine-3-carboxylic acid CAS Name: 1-[7-but-2-ynyl-1-methyl-6-oxo-8-(1-piperazinyl)-2-purinyl]-3-piperidinecarboxylic acid IUPAC Name: 1-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)piperidine-3-carboxylic acid Traditional Name: 1-(7-but-2-ynyl-6-keto-1-methyl-8-piperazino-purin-2-yl)nipecotic acid Formula: C20H27N7O3 MolecularWeight: 413.47348

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C(N(C2=O)C)N3CCCC(C3)C(=O)O)N=C1N4CCNCC4

Isomeric SMILES

CC#CCN1C2=C(N=C(N(C2=O)C)N3CCCC(C3)C(=O)O)N=C1N4CCNCC4

InChI

InChI=1S/C20H27N7O3/c1-3-4-10-27-15-16(23-20(27)25-11-7-21-8-12-25)22-19(24(2)17(15)28)26-9-5-6-14(13-26)18(29)30/h14,21H,5-13H2,1-2H3,(H,29,30)