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

Systemtic Name: 3-methyl-7-phenacyl-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-phenacyl-purine-2,6-dione CAS Name: 3-methyl-7-phenacyl-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-phenacylpurine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-phenacyl-xanthine Formula: C25H27N6O3+ MolecularWeight: 459.52028

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

Isomeric SMILES

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

InChI

InChI=1S/C25H26N6O3/c1-28-22-21(23(33)27-25(28)34)31(17-20(32)19-10-6-3-7-11-19)24(26-22)30-14-12-29(13-15-30)16-18-8-4-2-5-9-18/h2-11H,12-17H2,1H3,(H,27,33,34)/p+1