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

Systemtic Name: 3-methyl-7-phenethyl-8-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]purine-2,6-dione Openeye Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-3-methyl-7-phenethyl-purine-2,6-dione CAS Name: 3-methyl-7-phenethyl-8-[[4-(phenylmethyl)-1-piperazin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-3-methyl-7-phenethylpurine-2,6-dione Traditional Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-3-methyl-7-phenethyl-xanthine Formula: C26H31N6O2+ MolecularWeight: 459.56334

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)CC4=CC=CC=C4)CCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)CC4=CC=CC=C4)CCC5=CC=CC=C5

InChI

InChI=1S/C26H30N6O2/c1-29-24-23(25(33)28-26(29)34)32(13-12-20-8-4-2-5-9-20)22(27-24)19-31-16-14-30(15-17-31)18-21-10-6-3-7-11-21/h2-11H,12-19H2,1H3,(H,28,33,34)/p+1