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

Systemtic Name: (phenylmethyl) 2-[4-[3-methyl-2,6-bis(oxidanylidene)-7-pentyl-purin-8-yl]piperazin-1-ium-1-yl]ethanoate Openeye Name: benzyl 2-[4-(3-methyl-2,6-dioxo-7-pentyl-purin-8-yl)piperazin-1-ium-1-yl]acetate CAS Name: 2-[4-(3-methyl-2,6-dioxo-7-pentyl-8-purinyl)-1-piperazin-1-iumyl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)piperazin-1-ium-1-yl]acetate Traditional Name: 2-[4-(7-amyl-2,6-diketo-3-methyl-purin-8-yl)piperazin-1-ium-1-yl]acetic acid benzyl ester Formula: C24H33N6O4+ MolecularWeight: 469.55662

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1C2=C(N=C1N3CC[NH+](CC3)CC(=O)OCC4=CC=CC=C4)N(C(=O)NC2=O)C

Isomeric SMILES

CCCCCN1C2=C(N=C1N3CC[NH+](CC3)CC(=O)OCC4=CC=CC=C4)N(C(=O)NC2=O)C

InChI

InChI=1S/C24H32N6O4/c1-3-4-8-11-30-20-21(27(2)24(33)26-22(20)32)25-23(30)29-14-12-28(13-15-29)16-19(31)34-17-18-9-6-5-7-10-18/h5-7,9-10H,3-4,8,11-17H2,1-2H3,(H,26,32,33)/p+1