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

Systemtic Name: 4-[7-but-2-ynyl-1-(carboxymethyl)-3-methyl-2,6-bis(oxidanylidene)purin-8-yl]piperazine-1-carboxylic acid Openeye Name: 4-[7-but-2-ynyl-1-(carboxymethyl)-3-methyl-2,6-dioxo-purin-8-yl]piperazine-1-carboxylic acid CAS Name: 4-[7-but-2-ynyl-1-(carboxymethyl)-3-methyl-2,6-dioxo-8-purinyl]-1-piperazinecarboxylic acid IUPAC Name: 4-[7-but-2-ynyl-1-(carboxymethyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid Traditional Name: 4-[7-but-2-ynyl-1-(carboxymethyl)-2,6-diketo-3-methyl-purin-8-yl]piperazine-1-carboxylic acid Formula: C17H20N6O6 MolecularWeight: 404.3773

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCN(CC3)C(=O)O)N(C(=O)N(C2=O)CC(=O)O)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCN(CC3)C(=O)O)N(C(=O)N(C2=O)CC(=O)O)C

InChI

InChI=1S/C17H20N6O6/c1-3-4-5-22-12-13(19(2)16(27)23(14(12)26)10-11(24)25)18-15(22)20-6-8-21(9-7-20)17(28)29/h5-10H2,1-2H3,(H,24,25)(H,28,29)