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

Systemtic Name: 3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione CAS Name: 3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-4-ium-1-yl]xanthine Formula: C28H35N6O2+ MolecularWeight: 487.6165

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCCC4=CC=CC=C4)CCCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CCCC4=CC=CC=C4)CCCC5=CC=CC=C5

InChI

InChI=1S/C28H34N6O2/c1-31-25-24(26(35)30-28(31)36)34(17-9-15-23-12-6-3-7-13-23)27(29-25)33-20-18-32(19-21-33)16-8-14-22-10-4-2-5-11-22/h2-7,10-13H,8-9,14-21H2,1H3,(H,30,35,36)/p+1