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

Systemtic Name: 1,3-dimethyl-7-(phenylmethyl)-8-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]purine-2,6-dione Openeye Name: 7-benzyl-8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 1,3-dimethyl-7-(phenylmethyl)-8-[[4-(phenylmethyl)-1-piperazin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 7-benzyl-8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 7-benzyl-8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-1,3-dimethyl-xanthine Formula: C26H31N6O2+ MolecularWeight: 459.56334

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)CC4=CC=CC=C4)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)CC4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C26H30N6O2/c1-28-24-23(25(33)29(2)26(28)34)32(18-21-11-7-4-8-12-21)22(27-24)19-31-15-13-30(14-16-31)17-20-9-5-3-6-10-20/h3-12H,13-19H2,1-2H3/p+1