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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=CC5=CC=CC=C54)C(=O)NC(=O)N3C

Isomeric SMILES

CC(C)C[NH+]1CCN(CC1)C2=NC3=C(N2CC4=CC=CC5=CC=CC=C54)C(=O)NC(=O)N3C

InChI

InChI=1S/C25H30N6O2/c1-17(2)15-29-11-13-30(14-12-29)24-26-22-21(23(32)27-25(33)28(22)3)31(24)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