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

Systemtic Name: 8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-[[4-(2-hydroxyethyl)-1-piperazin-1-iumyl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7-(3-phenylpropyl)xanthine Formula: C23H33N6O3+ MolecularWeight: 441.54652

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)CCO)CCCC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)C[NH+]3CCN(CC3)CCO)CCCC4=CC=CC=C4

InChI

InChI=1S/C23H32N6O3/c1-25-21-20(22(31)26(2)23(25)32)29(10-6-9-18-7-4-3-5-8-18)19(24-21)17-28-13-11-27(12-14-28)15-16-30/h3-5,7-8,30H,6,9-17H2,1-2H3/p+1