2-[7-but-2-ynyl-3-(2-methoxy-2-oxidanylidene-ethyl)-1-methyl-2,6-bis(oxidanylidene)purin-8-yl]piperazine-1-carboxylic acid

Systemtic Name: 2-[7-but-2-ynyl-3-(2-methoxy-2-oxidanylidene-ethyl)-1-methyl-2,6-bis(oxidanylidene)purin-8-yl]piperazine-1-carboxylic acid Openeye Name: 2-[7-but-2-ynyl-3-(2-methoxy-2-oxo-ethyl)-1-methyl-2,6-dioxo-purin-8-yl]piperazine-1-carboxylic acid CAS Name: 2-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-1-methyl-2,6-dioxo-8-purinyl]-1-piperazinecarboxylic acid IUPAC Name: 2-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-1-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid Traditional Name: 2-[7-but-2-ynyl-2,6-diketo-3-(2-keto-2-methoxy-ethyl)-1-methyl-purin-8-yl]piperazine-1-carboxylic acid Formula: C18H22N6O6 MolecularWeight: 418.40388

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C(=NC2=C1C(=O)N(C(=O)N2CC(=O)OC)C)C3CNCCN3C(=O)O

Isomeric SMILES

CC#CCN1C(=NC2=C1C(=O)N(C(=O)N2CC(=O)OC)C)C3CNCCN3C(=O)O

InChI

InChI=1S/C18H22N6O6/c1-4-5-7-23-13-15(20-14(23)11-9-19-6-8-22(11)18(28)29)24(10-12(25)30-3)17(27)21(2)16(13)26/h11,19H,6-10H2,1-3H3,(H,28,29)