6-[2-[(4-bromanyl-2-fluoranyl-phenyl)amino]-2-oxidanylidene-ethyl]sulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-olate

Systemtic Name: 6-[2-[(4-bromanyl-2-fluoranyl-phenyl)amino]-2-oxidanylidene-ethyl]sulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-olate Openeye Name: 6-[2-(4-bromo-2-fluoro-anilino)-2-oxo-ethyl]sulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-olate CAS Name: 6-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]thio]-1H-pyrazolo[3,4-d]pyrimidin-4-olate IUPAC Name: 6-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanyl-1H-pyrazolo[3,4-d]pyrimidin-4-olate Traditional Name: 6-[[2-(4-bromo-2-fluoro-anilino)-2-keto-ethyl]thio]-1H-pyrazolo[3,4-d]pyrimidin-4-olate Formula: C13H8BrFN5O2S- MolecularWeight: 397.202323

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1Br)F)NC(=O)CSC2=NC3=C(C=NN3)C(=N2)[O-]

Isomeric SMILES

C1=CC(=C(C=C1Br)F)NC(=O)CSC2=NC3=C(C=NN3)C(=N2)[O-]

InChI

InChI=1S/C13H9BrFN5O2S/c14-6-1-2-9(8(15)3-6)17-10(21)5-23-13-18-11-7(4-16-20-11)12(22)19-13/h1-4H,5H2,(H,17,21)(H2,16,18,19,20,22)/p-1