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

Systemtic Name: 2-[7-but-2-ynyl-1-(2-ethoxyethyl)-3-methyl-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-1-ium-1-yl]ethanoic acid Openeye Name: 2-[7-but-2-ynyl-1-(2-ethoxyethyl)-3-methyl-2,6-dioxo-8-piperazin-1-yl-purin-1-ium-1-yl]acetic acid CAS Name: 2-[7-but-2-ynyl-1-(2-ethoxyethyl)-3-methyl-2,6-dioxo-8-(1-piperazinyl)-1-purin-1-iumyl]acetic acid IUPAC Name: 2-[7-but-2-ynyl-1-(2-ethoxyethyl)-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-ium-1-yl]acetic acid Traditional Name: 2-[7-but-2-ynyl-1-(2-ethoxyethyl)-2,6-diketo-3-methyl-8-piperazino-purin-1-ium-1-yl]acetic acid Formula: C20H29N6O5+ MolecularWeight: 433.48146

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Descriptors Computed from Structure

Canonical SMILES:

CCOCC[N+]1(C(=O)C2=C(N=C(N2CC#CC)N3CCNCC3)N(C1=O)C)CC(=O)O

Isomeric SMILES

CCOCC[N+]1(C(=O)C2=C(N=C(N2CC#CC)N3CCNCC3)N(C1=O)C)CC(=O)O

InChI

InChI=1S/C20H28N6O5/c1-4-6-9-25-16-17(22-19(25)24-10-7-21-8-11-24)23(3)20(30)26(18(16)29,14-15(27)28)12-13-31-5-2/h21H,5,7-14H2,1-3H3/p+1