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

Systemtic Name: 7-(2-methoxyethyl)-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 7-(2-methoxyethyl)-3-methyl-8-[4-(m-tolylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione CAS Name: 7-(2-methoxyethyl)-3-methyl-8-[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 7-(2-methoxyethyl)-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 7-(2-methoxyethyl)-3-methyl-8-[4-(3-methylbenzyl)piperazin-4-ium-1-yl]xanthine Formula: C21H29N6O3+ MolecularWeight: 413.49336

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N6O3/c1-15-5-4-6-16(13-15)14-25-7-9-26(10-8-25)20-22-18-17(27(20)11-12-30-3)19(28)23-21(29)24(18)2/h4-6,13H,7-12,14H2,1-3H3,(H,23,28,29)/p+1