8-(5-bromanyl-2-fluoranyl-phenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-purine-2,6-dione

Systemtic Name: 8-(5-bromanyl-2-fluoranyl-phenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-purine-2,6-dione Openeye Name: 8-(5-bromo-2-fluoro-phenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-purine-2,6-dione CAS Name: 8-(5-bromo-2-fluorophenyl)-7-[2-(4-morpholin-4-iumyl)ethyl]-3-propylpurine-2,6-dione IUPAC Name: 8-(5-bromo-2-fluorophenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propylpurine-2,6-dione Traditional Name: 8-(5-bromo-2-fluoro-phenyl)-7-(2-morpholin-4-ium-4-ylethyl)-3-propyl-xanthine Formula: C20H24BrFN5O3+ MolecularWeight: 481.338663

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=C(C=CC(=C3)Br)F)CC[NH+]4CCOCC4

Isomeric SMILES

CCCN1C2=C(C(=O)NC1=O)N(C(=N2)C3=C(C=CC(=C3)Br)F)CC[NH+]4CCOCC4

InChI

InChI=1S/C20H23BrFN5O3/c1-2-5-27-18-16(19(28)24-20(27)29)26(7-6-25-8-10-30-11-9-25)17(23-18)14-12-13(21)3-4-15(14)22/h3-4,12H,2,5-11H2,1H3,(H,24,28,29)/p+1