2-[7-but-2-ynyl-9-(1-methyl-6-oxidanylidene-pyridin-3-yl)-8-oxidanylidene-purin-6-yl]piperazine-1-carboxylic acid

Systemtic Name: 2-[7-but-2-ynyl-9-(1-methyl-6-oxidanylidene-pyridin-3-yl)-8-oxidanylidene-purin-6-yl]piperazine-1-carboxylic acid Openeye Name: 2-[7-but-2-ynyl-9-(1-methyl-6-oxo-3-pyridyl)-8-oxo-purin-6-yl]piperazine-1-carboxylic acid CAS Name: 2-[7-but-2-ynyl-9-(1-methyl-6-oxo-3-pyridinyl)-8-oxo-6-purinyl]-1-piperazinecarboxylic acid IUPAC Name: 2-[7-but-2-ynyl-9-(1-methyl-6-oxopyridin-3-yl)-8-oxopurin-6-yl]piperazine-1-carboxylic acid Traditional Name: 2-[7-but-2-ynyl-8-keto-9-(6-keto-1-methyl-3-pyridyl)purin-6-yl]piperazine-1-carboxylic acid Formula: C20H21N7O4 MolecularWeight: 423.42524

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=CN=C2N(C1=O)C3=CN(C(=O)C=C3)C)C4CNCCN4C(=O)O

Isomeric SMILES

CC#CCN1C2=C(N=CN=C2N(C1=O)C3=CN(C(=O)C=C3)C)C4CNCCN4C(=O)O

InChI

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