• 
  [Synonyms]
  NSC691810
  NCI60_032947
  
  [Structure]
  
  
  
  [ Properties Computed from Structure]
  

  Molecular Weight	418.36412 [g/mol]
  Molecular Formula	C16H18N8O6
  XLogP	-2.6
  H-Bond Donor	3
  H-Bond Acceptor	10
  Rotatable Bond Count	5
  Tautomer Count	9
  Exact Mass	418.13493
  MonoIsotopic Mass	418.13493
  Topological Polar Surface Area	171
  Heavy Atom Count	30
  Formal Charge	0
  Complexity	831
  Isotope Atom Count	0
  Defined Atom StereoCenter Count	0
  Undefined Atom StereoCenter Count	3
  Defined Bond StereoCenter Count	0
  Undefined Bond StereoCenter Count	0
  Covalently-Bonded Unit Count	1

  
  [ Descriptors Computed from Structure]
  IUPAC Name: 2-[[3-[[3-hydroxy-5-(5-methyl-2,
  4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]triazol-4-yl]methyl]-1,2,
  4-triazine-3,5-dione
  Canonical SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)CN3C(=CN=N3)CN4C(=O)NC(=O)C=N4)O
  InChI: InChI=1/C16H18N8O6/c1-8-5-22(15(28)20-14(8)27)13-2-10(25)11(30-13)7-23-9
  (3-17-21-23)6-24-16(29)19-12(26)4-18-24/h3-5,10-11,13,25H,2,6-7H2,1H3,
  (H,19,26,29)(H,20,27,28)/f/h19-20H