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

Systemtic Name: ethyl 2-[4-[3-methyl-2,6-bis(oxidanylidene)-7-phenethyl-purin-8-yl]piperazin-1-ium-1-yl]ethanoate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C22H29N6O4+ MolecularWeight: 441.50346

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C[NH+]1CCN(CC1)C2=NC3=C(N2CCC4=CC=CC=C4)C(=O)NC(=O)N3C

Isomeric SMILES

CCOC(=O)C[NH+]1CCN(CC1)C2=NC3=C(N2CCC4=CC=CC=C4)C(=O)NC(=O)N3C

InChI

InChI=1S/C22H28N6O4/c1-3-32-17(29)15-26-11-13-27(14-12-26)21-23-19-18(20(30)24-22(31)25(19)2)28(21)10-9-16-7-5-4-6-8-16/h4-8H,3,9-15H2,1-2H3,(H,24,30,31)/p+1