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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(N=C1N3CC[NH+](CC3)CC(=O)OCC4=CC=CC=C4)N(C(=O)NC2=O)C

Isomeric SMILES

CCN1C2=C(N=C1N3CC[NH+](CC3)CC(=O)OCC4=CC=CC=C4)N(C(=O)NC2=O)C

InChI

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