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

Systemtic Name: (phenylmethyl) 2-[4-[7-hexyl-3-methyl-2,6-bis(oxidanylidene)purin-8-yl]piperazin-1-ium-1-yl]ethanoate Openeye Name: benzyl 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 (phenylmethyl) ester IUPAC Name: benzyl 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 benzyl ester Formula: C25H35N6O4+ MolecularWeight: 483.5832

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C2=C(N=C1N3CC[NH+](CC3)CC(=O)OCC4=CC=CC=C4)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCCN1C2=C(N=C1N3CC[NH+](CC3)CC(=O)OCC4=CC=CC=C4)N(C(=O)NC2=O)C

InChI

InChI=1S/C25H34N6O4/c1-3-4-5-9-12-31-21-22(28(2)25(34)27-23(21)33)26-24(31)30-15-13-29(14-16-30)17-20(32)35-18-19-10-7-6-8-11-19/h6-8,10-11H,3-5,9,12-18H2,1-2H3,(H,27,33,34)/p+1