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

Systemtic Name: (phenylmethyl) 2-[4-[7-butyl-3-methyl-2,6-bis(oxidanylidene)purin-8-yl]piperazin-1-ium-1-yl]ethanoate Openeye Name: benzyl 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 (phenylmethyl) ester IUPAC Name: benzyl 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 benzyl ester Formula: C23H31N6O4+ MolecularWeight: 455.53004

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1N3CC[NH+](CC3)CC(=O)OCC4=CC=CC=C4)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCN1C2=C(N=C1N3CC[NH+](CC3)CC(=O)OCC4=CC=CC=C4)N(C(=O)NC2=O)C

InChI

InChI=1S/C23H30N6O4/c1-3-4-10-29-19-20(26(2)23(32)25-21(19)31)24-22(29)28-13-11-27(12-14-28)15-18(30)33-16-17-8-6-5-7-9-17/h5-9H,3-4,10-16H2,1-2H3,(H,25,31,32)/p+1