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

Systemtic Name: 7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-piperazin-4-ium-1-yl-purine-2,6-dione Openeye Name: 7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-piperazin-4-ium-1-yl-purine-2,6-dione CAS Name: 7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(1-piperazin-4-iumyl)purine-2,6-dione IUPAC Name: 7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione Traditional Name: 7-(2-fluorobenzyl)-1,3-dimethyl-8-piperazin-4-ium-1-yl-xanthine Formula: C18H22FN6O2+ MolecularWeight: 373.404683

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH2+]CC3)CC4=CC=CC=C4F

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CC[NH2+]CC3)CC4=CC=CC=C4F

InChI

InChI=1S/C18H21FN6O2/c1-22-15-14(16(26)23(2)18(22)27)25(11-12-5-3-4-6-13(12)19)17(21-15)24-9-7-20-8-10-24/h3-6,20H,7-11H2,1-2H3/p+1