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

Systemtic Name: 7-(2-ethoxyethyl)-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 7-(2-ethoxyethyl)-3-methyl-8-[4-(m-tolylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione CAS Name: 7-(2-ethoxyethyl)-3-methyl-8-[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 7-(2-ethoxyethyl)-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 7-(2-ethoxyethyl)-3-methyl-8-[4-(3-methylbenzyl)piperazin-4-ium-1-yl]xanthine Formula: C22H31N6O3+ MolecularWeight: 427.51994

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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