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

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(4-propylpiperazin-4-ium-1-yl)purine-2,6-dione Openeye Name: 3-methyl-7-(m-tolylmethyl)-8-(4-propylpiperazin-4-ium-1-yl)purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(4-propyl-1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(4-propylpiperazin-4-ium-1-yl)purine-2,6-dione Traditional Name: 3-methyl-7-(3-methylbenzyl)-8-(4-propylpiperazin-4-ium-1-yl)xanthine Formula: C21H29N6O2+ MolecularWeight: 397.49396

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Descriptors Computed from Structure

Canonical SMILES:

CCC[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=CC(=C4)C)C(=O)NC(=O)N3C

Isomeric SMILES

CCC[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=CC(=C4)C)C(=O)NC(=O)N3C

InChI

InChI=1S/C21H28N6O2/c1-4-8-25-9-11-26(12-10-25)20-22-18-17(19(28)23-21(29)24(18)3)27(20)14-16-7-5-6-15(2)13-16/h5-7,13H,4,8-12,14H2,1-3H3,(H,23,28,29)/p+1