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

Systemtic Name: 3-methyl-8-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 3-methyl-8-[[4-(phenylmethyl)-1-piperazin-1-iumyl]methyl]-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)xanthine Formula: C27H33N6O2+ MolecularWeight: 473.58992

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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)CCCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)C[NH+]3CCN(CC3)CC4=CC=CC=C4)CCCC5=CC=CC=C5

InChI

InChI=1S/C27H32N6O2/c1-30-25-24(26(34)29-27(30)35)33(14-8-13-21-9-4-2-5-10-21)23(28-25)20-32-17-15-31(16-18-32)19-22-11-6-3-7-12-22/h2-7,9-12H,8,13-20H2,1H3,(H,29,34,35)/p+1