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

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 3-methyl-7-(m-tolylmethyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 3-methyl-7-(3-methylbenzyl)-8-piperazin-4-ium-1-yl-xanthine Formula: C18H23N6O2+ MolecularWeight: 355.41422

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CC[NH2+]CC4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CC[NH2+]CC4)N(C(=O)NC3=O)C

InChI

InChI=1S/C18H22N6O2/c1-12-4-3-5-13(10-12)11-24-14-15(22(2)18(26)21-16(14)25)20-17(24)23-8-6-19-7-9-23/h3-5,10,19H,6-9,11H2,1-2H3,(H,21,25,26)/p+1