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

Systemtic Name: 2-[7-but-2-ynyl-2,6-bis(oxidanylidene)-1-phenethyl-8-piperazin-1-yl-purin-3-yl]ethanoic acid Openeye Name: 2-(7-but-2-ynyl-2,6-dioxo-1-phenethyl-8-piperazin-1-yl-purin-3-yl)acetic acid CAS Name: 2-[7-but-2-ynyl-2,6-dioxo-1-phenethyl-8-(1-piperazinyl)-3-purinyl]acetic acid IUPAC Name: 2-(7-but-2-ynyl-2,6-dioxo-1-phenethyl-8-piperazin-1-ylpurin-3-yl)acetic acid Traditional Name: 2-(7-but-2-ynyl-2,6-diketo-1-phenethyl-8-piperazino-purin-3-yl)acetic acid Formula: C23H26N6O4 MolecularWeight: 450.49034

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CCC4=CC=CC=C4)CC(=O)O

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CCC4=CC=CC=C4)CC(=O)O

InChI

InChI=1S/C23H26N6O4/c1-2-3-12-27-19-20(25-22(27)26-14-10-24-11-15-26)29(16-18(30)31)23(33)28(21(19)32)13-9-17-7-5-4-6-8-17/h4-8,24H,9-16H2,1H3,(H,30,31)