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

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[4-(phenylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[4-(phenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-7-(3-methylbenzyl)xanthine Formula: C25H29N6O2+ MolecularWeight: 445.53676

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CC[NH+](CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2N4CC[NH+](CC4)CC5=CC=CC=C5)N(C(=O)NC3=O)C

InChI

InChI=1S/C25H28N6O2/c1-18-7-6-10-20(15-18)17-31-21-22(28(2)25(33)27-23(21)32)26-24(31)30-13-11-29(12-14-30)16-19-8-4-3-5-9-19/h3-10,15H,11-14,16-17H2,1-2H3,(H,27,32,33)/p+1