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

Systemtic Name: 3-(7-but-2-ynyl-1-methyl-6-oxidanylidene-8-piperazin-1-yl-purin-2-yl)oxypyridine-2-carboxylic acid Openeye Name: 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-yl-purin-2-yl)oxypyridine-2-carboxylic acid CAS Name: 3-[[7-but-2-ynyl-1-methyl-6-oxo-8-(1-piperazinyl)-2-purinyl]oxy]-2-pyridinecarboxylic acid IUPAC Name: 3-(7-but-2-ynyl-1-methyl-6-oxo-8-piperazin-1-ylpurin-2-yl)oxypyridine-2-carboxylic acid Traditional Name: 3-(7-but-2-ynyl-6-keto-1-methyl-8-piperazino-purin-2-yl)oxypicolinic acid Formula: C20H21N7O4 MolecularWeight: 423.42524

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)OC4=C(N=CC=C4)C(=O)O

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)OC4=C(N=CC=C4)C(=O)O

InChI

InChI=1S/C20H21N7O4/c1-3-4-10-27-15-16(23-19(27)26-11-8-21-9-12-26)24-20(25(2)17(15)28)31-13-6-5-7-22-14(13)18(29)30/h5-7,21H,8-12H2,1-2H3,(H,29,30)