8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methyl-purine-2,6-dione

Systemtic Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methyl-purine-2,6-dione Openeye Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methyl-purine-2,6-dione CAS Name: 8-[4-[(2,5-dimethylphenyl)methyl]-1-piperazin-4-iumyl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione IUPAC Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methylpurine-2,6-dione Traditional Name: 8-[4-(2,5-dimethylbenzyl)piperazin-4-ium-1-yl]-7-(2-methoxyethyl)-3-methyl-xanthine Formula: C22H31N6O3+ MolecularWeight: 427.51994

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)C[NH+]2CCN(CC2)C3=NC4=C(N3CCOC)C(=O)NC(=O)N4C

Isomeric SMILES

CC1=CC(=C(C=C1)C)C[NH+]2CCN(CC2)C3=NC4=C(N3CCOC)C(=O)NC(=O)N4C

InChI

InChI=1S/C22H30N6O3/c1-15-5-6-16(2)17(13-15)14-26-7-9-27(10-8-26)21-23-19-18(28(21)11-12-31-4)20(29)24-22(30)25(19)3/h5-6,13H,7-12,14H2,1-4H3,(H,24,29,30)/p+1