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

Systemtic Name: 4-[7-but-2-ynyl-3-(2-methoxy-2-oxidanylidene-ethyl)-2,6-bis(oxidanylidene)purin-8-yl]piperazine-1-carboxylic acid Openeye Name: 4-[7-but-2-ynyl-3-(2-methoxy-2-oxo-ethyl)-2,6-dioxo-purin-8-yl]piperazine-1-carboxylic acid CAS Name: 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxo-8-purinyl]-1-piperazinecarboxylic acid IUPAC Name: 4-[7-but-2-ynyl-3-(2-methoxy-2-oxoethyl)-2,6-dioxopurin-8-yl]piperazine-1-carboxylic acid Traditional Name: 4-[7-but-2-ynyl-2,6-diketo-3-(2-keto-2-methoxy-ethyl)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)NC2=O)CC(=O)OC

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCN(CC3)C(=O)O)N(C(=O)NC2=O)CC(=O)OC

InChI

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