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

Systemtic Name: ethyl 4-[[3-methyl-7-(2-methylpropyl)-2,6-bis(oxidanylidene)purin-8-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(7-isobutyl-3-methyl-2,6-dioxo-purin-8-yl)methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-8-purinyl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(7-isobutyl-2,6-diketo-3-methyl-purin-8-yl)methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C18H29N6O4+ MolecularWeight: 393.46066

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC2=NC3=C(N2CC(C)C)C(=O)NC(=O)N3C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC2=NC3=C(N2CC(C)C)C(=O)NC(=O)N3C

InChI

InChI=1S/C18H28N6O4/c1-5-28-18(27)23-8-6-22(7-9-23)11-13-19-15-14(24(13)10-12(2)3)16(25)20-17(26)21(15)4/h12H,5-11H2,1-4H3,(H,20,25,26)/p+1