4-[7-but-2-ynyl-3-(2-ethoxyethyl)-2,6-bis(oxidanylidene)purin-8-yl]piperazine-1-carboxylic acid

Systemtic Name: 4-[7-but-2-ynyl-3-(2-ethoxyethyl)-2,6-bis(oxidanylidene)purin-8-yl]piperazine-1-carboxylic acid Openeye Name: 4-[7-but-2-ynyl-3-(2-ethoxyethyl)-2,6-dioxo-purin-8-yl]piperazine-1-carboxylic acid CAS Name: 4-[7-but-2-ynyl-3-(2-ethoxyethyl)-2,6-dioxo-8-purinyl]-1-piperazinecarboxylic acid IUPAC Name: 4-[7-but-2-ynyl-3-(2-ethoxyethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid Traditional Name: 4-[7-but-2-ynyl-3-(2-ethoxyethyl)-2,6-diketo-purin-8-yl]piperazine-1-carboxylic acid Formula: C18H24N6O5 MolecularWeight: 404.42036

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Descriptors Computed from Structure

Canonical SMILES:

CCOCCN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)C(=O)O)CC#CC

Isomeric SMILES

CCOCCN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)C(=O)O)CC#CC

InChI

InChI=1S/C18H24N6O5/c1-3-5-6-23-13-14(24(11-12-29-4-2)17(26)20-15(13)25)19-16(23)21-7-9-22(10-8-21)18(27)28/h4,6-12H2,1-2H3,(H,27,28)(H,20,25,26)