ethyl 4-[[3-methyl-2,6-bis(oxidanylidene)-7-(3-phenylpropyl)purin-8-yl]methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[[3-methyl-2,6-bis(oxidanylidene)-7-(3-phenylpropyl)purin-8-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[3-methyl-2,6-dioxo-7-(3-phenylpropyl)-8-purinyl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[2,6-diketo-3-methyl-7-(3-phenylpropyl)purin-8-yl]methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C23H31N6O4+ MolecularWeight: 455.53004

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)NC(=O)N3C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)NC(=O)N3C

InChI

InChI=1S/C23H30N6O4/c1-3-33-23(32)28-14-12-27(13-15-28)16-18-24-20-19(21(30)25-22(31)26(20)2)29(18)11-7-10-17-8-5-4-6-9-17/h4-6,8-9H,3,7,10-16H2,1-2H3,(H,25,30,31)/p+1