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

Systemtic Name: 1,3-dimethyl-7-phenacyl-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-phenacyl-purine-2,6-dione CAS Name: 1,3-dimethyl-7-phenacyl-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-phenacylpurine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-4-ium-1-yl)-1,3-dimethyl-7-phenacyl-xanthine Formula: C26H29N6O3+ MolecularWeight: 473.54686

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CC(=O)C5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CC(=O)C5=CC=CC=C5

InChI

InChI=1S/C26H28N6O3/c1-28-23-22(24(34)29(2)26(28)35)32(18-21(33)20-11-7-4-8-12-20)25(27-23)31-15-13-30(14-16-31)17-19-9-5-3-6-10-19/h3-12H,13-18H2,1-2H3/p+1