1-ethyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(phenylmethyl)purine-2,6-dione

Systemtic Name: 1-ethyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-(phenylmethyl)purine-2,6-dione Openeye Name: 7-benzyl-1-ethyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 1-ethyl-3-methyl-8-(4-methyl-1-piperazin-4-iumyl)-7-(phenylmethyl)purine-2,6-dione IUPAC Name: 7-benzyl-1-ethyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 7-benzyl-1-ethyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)xanthine Formula: C20H27N6O2+ MolecularWeight: 383.46738

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)N4CC[NH+](CC4)C)N(C1=O)C

Isomeric SMILES

CCN1C(=O)C2=C(N=C(N2CC3=CC=CC=C3)N4CC[NH+](CC4)C)N(C1=O)C

InChI

InChI=1S/C20H26N6O2/c1-4-25-18(27)16-17(23(3)20(25)28)21-19(24-12-10-22(2)11-13-24)26(16)14-15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3/p+1