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

Systemtic Name: 3-[[7-but-2-ynyl-3-methyl-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-1-yl]methyl]benzoic acid Openeye Name: 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-yl-purin-1-yl)methyl]benzoic acid CAS Name: 3-[[7-but-2-ynyl-3-methyl-2,6-dioxo-8-(1-piperazinyl)-1-purinyl]methyl]benzoic acid IUPAC Name: 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]benzoic acid Traditional Name: 3-[(7-but-2-ynyl-2,6-diketo-3-methyl-8-piperazino-purin-1-yl)methyl]benzoic 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)CC4=CC=CC(=C4)C(=O)O)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CC4=CC=CC(=C4)C(=O)O)C

InChI

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