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

Systemtic Name: ethyl 4-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7-phenacyl-purin-8-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(1,3-dimethyl-2,6-dioxo-7-phenacyl-purin-8-yl)methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(1,3-dimethyl-2,6-dioxo-7-phenacyl-8-purinyl)methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(1,3-dimethyl-2,6-dioxo-7-phenacylpurin-8-yl)methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(2,6-diketo-1,3-dimethyl-7-phenacyl-purin-8-yl)methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C23H29N6O5+ MolecularWeight: 469.51356

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC2=NC3=C(N2CC(=O)C4=CC=CC=C4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC2=NC3=C(N2CC(=O)C4=CC=CC=C4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C23H28N6O5/c1-4-34-23(33)28-12-10-27(11-13-28)15-18-24-20-19(21(31)26(3)22(32)25(20)2)29(18)14-17(30)16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3/p+1