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

Systemtic Name: methyl 2-[4-[3-methyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]piperazin-1-ium-1-yl]ethanoate Openeye Name: methyl 2-[4-(3-methyl-2,6-dioxo-7-phenethyl-purin-8-yl)piperazin-1-ium-1-yl]acetate CAS Name: 2-[4-(3-methyl-2,6-dioxo-7-phenethyl-8-purinyl)-1-piperazin-1-iumyl]acetic acid methyl ester IUPAC Name: methyl 2-[4-(3-methyl-2,6-dioxo-7-phenethylpurin-8-yl)piperazin-1-ium-1-yl]acetate Traditional Name: 2-[4-(2,6-diketo-3-methyl-7-phenethyl-purin-8-yl)piperazin-1-ium-1-yl]acetic acid methyl ester Formula: C21H27N6O4+ MolecularWeight: 427.47688

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC(=O)OC)CCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC(=O)OC)CCC4=CC=CC=C4

InChI

InChI=1S/C21H26N6O4/c1-24-18-17(19(29)23-21(24)30)27(9-8-15-6-4-3-5-7-15)20(22-18)26-12-10-25(11-13-26)14-16(28)31-2/h3-7H,8-14H2,1-2H3,(H,23,29,30)/p+1