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

Systemtic Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-7-(2-ethoxyethyl)-3-methyl-purine-2,6-dione Openeye Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-7-(2-ethoxyethyl)-3-methyl-purine-2,6-dione CAS Name: 8-[4-[(2,5-dimethylphenyl)methyl]-1-piperazin-4-iumyl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione IUPAC Name: 8-[4-[(2,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]-7-(2-ethoxyethyl)-3-methylpurine-2,6-dione Traditional Name: 8-[4-(2,5-dimethylbenzyl)piperazin-4-ium-1-yl]-7-(2-ethoxyethyl)-3-methyl-xanthine Formula: C23H33N6O3+ MolecularWeight: 441.54652

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Descriptors Computed from Structure

Canonical SMILES:

CCOCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=C(C=CC(=C4)C)C)N(C(=O)NC2=O)C

Isomeric SMILES

CCOCCN1C2=C(N=C1N3CC[NH+](CC3)CC4=C(C=CC(=C4)C)C)N(C(=O)NC2=O)C

InChI

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