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

Systemtic Name: 3-methyl-7-[(2-methylphenyl)methyl]-8-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 3-methyl-8-[4-(1-naphthylmethyl)piperazin-4-ium-1-yl]-7-(o-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-[(2-methylphenyl)methyl]-8-[4-(1-naphthalenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 3-methyl-7-[(2-methylphenyl)methyl]-8-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 3-methyl-7-(2-methylbenzyl)-8-[4-(1-naphthylmethyl)piperazin-4-ium-1-yl]xanthine Formula: C29H31N6O2+ MolecularWeight: 495.59544

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2C3=C(N=C2N4CC[NH+](CC4)CC5=CC=CC6=CC=CC=C65)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=CC=C1CN2C3=C(N=C2N4CC[NH+](CC4)CC5=CC=CC6=CC=CC=C65)N(C(=O)NC3=O)C

InChI

InChI=1S/C29H30N6O2/c1-20-8-3-4-10-22(20)19-35-25-26(32(2)29(37)31-27(25)36)30-28(35)34-16-14-33(15-17-34)18-23-12-7-11-21-9-5-6-13-24(21)23/h3-13H,14-19H2,1-2H3,(H,31,36,37)/p+1