2-[2-[7-but-2-ynyl-1-methyl-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-3-yl]phenyl]ethanoic acid

Systemtic Name: 2-[2-[7-but-2-ynyl-1-methyl-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-3-yl]phenyl]ethanoic acid Openeye Name: 2-[2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-yl-purin-3-yl)phenyl]acetic acid CAS Name: 2-[2-[7-but-2-ynyl-1-methyl-2,6-dioxo-8-(1-piperazinyl)-3-purinyl]phenyl]acetic acid IUPAC Name: 2-[2-(7-but-2-ynyl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)phenyl]acetic acid Traditional Name: 2-[2-(7-but-2-ynyl-2,6-diketo-1-methyl-8-piperazino-purin-3-yl)phenyl]acetic acid Formula: C22H24N6O4 MolecularWeight: 436.46376

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)C4=CC=CC=C4CC(=O)O

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)C4=CC=CC=C4CC(=O)O

InChI

InChI=1S/C22H24N6O4/c1-3-4-11-27-18-19(24-21(27)26-12-9-23-10-13-26)28(22(32)25(2)20(18)31)16-8-6-5-7-15(16)14-17(29)30/h5-8,23H,9-14H2,1-2H3,(H,29,30)