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

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

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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)C4=CC=C(C=C4)OC

Isomeric SMILES

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

InChI

InChI=1S/C23H32N6O3/c1-16(2)14-29-19(24-21-20(29)22(30)26(4)23(31)25(21)3)15-27-10-12-28(13-11-27)17-6-8-18(32-5)9-7-17/h6-9,16H,10-15H2,1-5H3/p+1