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

Systemtic Name: 8-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione Openeye Name: 8-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-(1-naphthylmethyl)purine-2,6-dione CAS Name: 8-[4-[(2-fluorophenyl)methyl]-1-piperazin-4-iumyl]-3-methyl-7-(1-naphthalenylmethyl)purine-2,6-dione IUPAC Name: 8-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione Traditional Name: 8-[4-(2-fluorobenzyl)piperazin-4-ium-1-yl]-3-methyl-7-(1-naphthylmethyl)xanthine Formula: C28H28FN6O2+ MolecularWeight: 499.559323

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4F)CC5=CC=CC6=CC=CC=C65

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4F)CC5=CC=CC6=CC=CC=C65

InChI

InChI=1S/C28H27FN6O2/c1-32-25-24(26(36)31-28(32)37)35(18-20-10-6-9-19-7-2-4-11-22(19)20)27(30-25)34-15-13-33(14-16-34)17-21-8-3-5-12-23(21)29/h2-12H,13-18H2,1H3,(H,31,36,37)/p+1