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

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

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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)CCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4)CCC5=CC=CC=C5

InChI

InChI=1S/C25H28N6O2/c1-28-22-21(23(32)27-25(28)33)31(13-12-19-8-4-2-5-9-19)24(26-22)30-16-14-29(15-17-30)18-20-10-6-3-7-11-20/h2-11H,12-18H2,1H3,(H,27,32,33)/p+1