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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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