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

Systemtic Name: 1,3-dimethyl-7-phenacyl-8-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]purine-2,6-dione Openeye Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-1,3-dimethyl-7-phenacyl-purine-2,6-dione CAS Name: 1,3-dimethyl-7-phenacyl-8-[[4-(phenylmethyl)-1-piperazin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione Traditional Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-1,3-dimethyl-7-phenacyl-xanthine Formula: C27H31N6O3+ MolecularWeight: 487.57344

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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)CC(=O)C5=CC=CC=C5

Isomeric SMILES

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

InChI

InChI=1S/C27H30N6O3/c1-29-25-24(26(35)30(2)27(29)36)33(18-22(34)21-11-7-4-8-12-21)23(28-25)19-32-15-13-31(14-16-32)17-20-9-5-3-6-10-20/h3-12H,13-19H2,1-2H3/p+1