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

Systemtic Name: 8-(1,4-diazepan-4-ium-1-yl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-(1,4-diazepan-4-ium-1-yl)-1,3-dimethyl-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 8-(1,4-diazepan-4-ium-1-yl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-(1,4-diazepan-4-ium-1-yl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(1,4-diazepan-4-ium-1-yl)-1,3-dimethyl-7-(4-methylbenzyl)xanthine Formula: C20H27N6O2+ MolecularWeight: 383.46738

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2N4CCC[NH2+]CC4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2N4CCC[NH2+]CC4)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C20H26N6O2/c1-14-5-7-15(8-6-14)13-26-16-17(23(2)20(28)24(3)18(16)27)22-19(26)25-11-4-9-21-10-12-25/h5-8,21H,4,9-13H2,1-3H3/p+1