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

Systemtic Name: methyl 2-[4-[7-butyl-3-methyl-2,6-bis(oxidanylidene)purin-8-yl]piperazin-1-ium-1-yl]ethanoate Openeye Name: methyl 2-[4-(7-butyl-3-methyl-2,6-dioxo-purin-8-yl)piperazin-1-ium-1-yl]acetate CAS Name: 2-[4-(7-butyl-3-methyl-2,6-dioxo-8-purinyl)-1-piperazin-1-iumyl]acetic acid methyl ester IUPAC Name: methyl 2-[4-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)piperazin-1-ium-1-yl]acetate Traditional Name: 2-[4-(7-butyl-2,6-diketo-3-methyl-purin-8-yl)piperazin-1-ium-1-yl]acetic acid methyl ester Formula: C17H27N6O4+ MolecularWeight: 379.43408

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1N3CC[NH+](CC3)CC(=O)OC)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCN1C2=C(N=C1N3CC[NH+](CC3)CC(=O)OC)N(C(=O)NC2=O)C

InChI

InChI=1S/C17H26N6O4/c1-4-5-6-23-13-14(20(2)17(26)19-15(13)25)18-16(23)22-9-7-21(8-10-22)11-12(24)27-3/h4-11H2,1-3H3,(H,19,25,26)/p+1