7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione

Systemtic Name: 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methyl-purine-2,6-dione CAS Name: 7-[2-(4-methoxyphenyl)ethyl]-3-methyl-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-4-ium-1-yl)-7-[2-(4-methoxyphenyl)ethyl]-3-methyl-xanthine Formula: C26H31N6O3+ MolecularWeight: 475.56274

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CCC5=CC=C(C=C5)OC

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CCC5=CC=C(C=C5)OC

InChI

InChI=1S/C26H30N6O3/c1-29-23-22(24(33)28-26(29)34)32(13-12-19-8-10-21(35-2)11-9-19)25(27-23)31-16-14-30(15-17-31)18-20-6-4-3-5-7-20/h3-11H,12-18H2,1-2H3,(H,28,33,34)/p+1