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

Systemtic Name: 2-[7-but-2-ynyl-1-(carboxymethyl)-3-methyl-2,6-bis(oxidanylidene)purin-8-yl]piperazine-1-carboxylic acid Openeye Name: 2-[7-but-2-ynyl-1-(carboxymethyl)-3-methyl-2,6-dioxo-purin-8-yl]piperazine-1-carboxylic acid CAS Name: 2-[7-but-2-ynyl-1-(carboxymethyl)-3-methyl-2,6-dioxo-8-purinyl]-1-piperazinecarboxylic acid IUPAC Name: 2-[7-but-2-ynyl-1-(carboxymethyl)-3-methyl-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid Traditional Name: 2-[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#CCN1C(=NC2=C1C(=O)N(C(=O)N2C)CC(=O)O)C3CNCCN3C(=O)O

Isomeric SMILES

CC#CCN1C(=NC2=C1C(=O)N(C(=O)N2C)CC(=O)O)C3CNCCN3C(=O)O

InChI

InChI=1S/C17H20N6O6/c1-3-4-6-22-12-14(20(2)16(27)23(15(12)26)9-11(24)25)19-13(22)10-8-18-5-7-21(10)17(28)29/h10,18H,5-9H2,1-2H3,(H,24,25)(H,28,29)