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

Systemtic Name: 8-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 8-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 8-[4-[(2-fluorophenyl)methyl]-1-piperazin-4-iumyl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 8-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 8-[4-(2-fluorobenzyl)piperazin-4-ium-1-yl]-3-methyl-7-(3-phenylpropyl)xanthine Formula: C26H30FN6O2+ MolecularWeight: 477.553803

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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)CCCC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CC[NH+](CC3)CC4=CC=CC=C4F)CCCC5=CC=CC=C5

InChI

InChI=1S/C26H29FN6O2/c1-30-23-22(24(34)29-26(30)35)33(13-7-10-19-8-3-2-4-9-19)25(28-23)32-16-14-31(15-17-32)18-20-11-5-6-12-21(20)27/h2-6,8-9,11-12H,7,10,13-18H2,1H3,(H,29,34,35)/p+1