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

Systemtic Name: 1,3-dimethyl-7-(2-methylpropyl)-8-[[4-(phenylmethyl)piperazin-1-ium-1-yl]methyl]purine-2,6-dione Openeye Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-isobutyl-1,3-dimethyl-purine-2,6-dione CAS Name: 1,3-dimethyl-7-(2-methylpropyl)-8-[[4-(phenylmethyl)-1-piperazin-1-iumyl]methyl]purine-2,6-dione IUPAC Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-1,3-dimethyl-7-(2-methylpropyl)purine-2,6-dione Traditional Name: 8-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-isobutyl-1,3-dimethyl-xanthine Formula: C23H33N6O2+ MolecularWeight: 425.54712

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CC(C)CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)C[NH+]3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C23H32N6O2/c1-17(2)14-29-19(24-21-20(29)22(30)26(4)23(31)25(21)3)16-28-12-10-27(11-13-28)15-18-8-6-5-7-9-18/h5-9,17H,10-16H2,1-4H3/p+1