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

Systemtic Name: ethyl 4-[[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(7-benzyl-3-methyl-2,6-dioxo-purin-8-yl)methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[3-methyl-2,6-dioxo-7-(phenylmethyl)-8-purinyl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(7-benzyl-3-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(7-benzyl-2,6-diketo-3-methyl-purin-8-yl)methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C21H27N6O4+ MolecularWeight: 427.47688

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC2=NC3=C(N2CC4=CC=CC=C4)C(=O)NC(=O)N3C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC2=NC3=C(N2CC4=CC=CC=C4)C(=O)NC(=O)N3C

InChI

InChI=1S/C21H26N6O4/c1-3-31-21(30)26-11-9-25(10-12-26)14-16-22-18-17(19(28)23-20(29)24(18)2)27(16)13-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3,(H,23,28,29)/p+1