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

Systemtic Name: 3,7-dimethyl-1-(phenylmethyl)-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 1-benzyl-8-(4-benzylpiperazin-4-ium-1-yl)-3,7-dimethyl-purine-2,6-dione CAS Name: 3,7-dimethyl-1-(phenylmethyl)-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 1-benzyl-8-(4-benzylpiperazin-4-ium-1-yl)-3,7-dimethylpurine-2,6-dione Traditional Name: 1-benzyl-8-(4-benzylpiperazin-4-ium-1-yl)-3,7-dimethyl-xanthine Formula: C25H29N6O2+ MolecularWeight: 445.53676

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4)N(C(=O)N(C2=O)CC5=CC=CC=C5)C

Isomeric SMILES

CN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC=C4)N(C(=O)N(C2=O)CC5=CC=CC=C5)C

InChI

InChI=1S/C25H28N6O2/c1-27-21-22(28(2)25(33)31(23(21)32)18-20-11-7-4-8-12-20)26-24(27)30-15-13-29(14-16-30)17-19-9-5-3-6-10-19/h3-12H,13-18H2,1-2H3/p+1