• 
  [Synonyms]
  Allomaron
  4H-Pyrazolo(3,4-d)pyrimidin-4-one, 1,5-dihydro-, mixt. with (3,5-dibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)methanone
  89247-62-1
  
  [Structure]
  
  
  
  [ Properties Computed from Structure]
  

  Molecular Weight	560.19484 [g/mol]
  Molecular Formula	C22H16Br2N4O4
  H-Bond Donor	3
  H-Bond Acceptor	7
  Rotatable Bond Count	3
  Tautomer Count	52
  Exact Mass	559.951784
  MonoIsotopic Mass	557.95383
  Topological Polar Surface Area	116
  Heavy Atom Count	32
  Formal Charge	0
  Complexity	680
  Isotope Atom Count	0
  Defined Atom StereoCenter Count	0
  Undefined Atom StereoCenter Count	0
  Defined Bond StereoCenter Count	0
  Undefined Bond StereoCenter Count	0
  Covalently-Bonded Unit Count	2

  
  [ Descriptors Computed from Structure]
  IUPAC Name: (3,5-dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;
  1,2-dihydropyrazolo[4,3-e]pyrimidin-4-one
  Canonical SMILES: CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br.C1=C2C(=NC=NC2=O)NN1
  InChI: InChI=1/C17H12Br2O3.C5H4N4O/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-
  11(18)17(21)12(19)8-9;10-5-3-1-8-9-4(3)6-2-7-5/h3-8,21H,2H2,1H3;1-2H,
  (H2,6,7,8,9,10)/f/h;8-9H