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

Systemtic Name: 3-methyl-7-(2-methylpropyl)-8-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Openeye Name: 7-isobutyl-3-methyl-8-[4-(1-naphthylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione CAS Name: 3-methyl-7-(2-methylpropyl)-8-[4-(1-naphthalenylmethyl)-1-piperazin-4-iumyl]purine-2,6-dione IUPAC Name: 3-methyl-7-(2-methylpropyl)-8-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]purine-2,6-dione Traditional Name: 7-isobutyl-3-methyl-8-[4-(1-naphthylmethyl)piperazin-4-ium-1-yl]xanthine Formula: C25H31N6O2+ MolecularWeight: 447.55264

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC5=CC=CC=C54)N(C(=O)NC2=O)C

Isomeric SMILES

CC(C)CN1C2=C(N=C1N3CC[NH+](CC3)CC4=CC=CC5=CC=CC=C54)N(C(=O)NC2=O)C

InChI

InChI=1S/C25H30N6O2/c1-17(2)15-31-21-22(28(3)25(33)27-23(21)32)26-24(31)30-13-11-29(12-14-30)16-19-9-6-8-18-7-4-5-10-20(18)19/h4-10,17H,11-16H2,1-3H3,(H,27,32,33)/p+1