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

Systemtic Name: ethyl 2-[4-[7-hexyl-3-methyl-2,6-bis(oxidanylidene)purin-8-yl]piperazin-1-ium-1-yl]ethanoate Openeye Name: ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxo-purin-8-yl)piperazin-1-ium-1-yl]acetate CAS Name: 2-[4-(7-hexyl-3-methyl-2,6-dioxo-8-purinyl)-1-piperazin-1-iumyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[4-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)piperazin-1-ium-1-yl]acetate Traditional Name: 2-[4-(7-hexyl-2,6-diketo-3-methyl-purin-8-yl)piperazin-1-ium-1-yl]acetic acid ethyl ester Formula: C20H33N6O4+ MolecularWeight: 421.51382

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C2=C(N=C1N3CC[NH+](CC3)CC(=O)OCC)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCN1C2=C(N=C1N3CC[NH+](CC3)CC(=O)OCC)N(C(=O)NC2=O)C

InChI

InChI=1S/C20H32N6O4/c1-4-6-7-8-9-26-16-17(23(3)20(29)22-18(16)28)21-19(26)25-12-10-24(11-13-25)14-15(27)30-5-2/h4-14H2,1-3H3,(H,22,28,29)/p+1