• 
  [Synonyms]
  NSC691227
  AIDS151302
  AIDS-151302
  NCI60_032761
  N~5~-(Amino(imino)methyl)-N~2~-(((5-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)pentyl)oxy)carbonyl)ornithine
  
  [Structure]
  
  
  
  [ Properties Computed from Structure]
  

  Molecular Weight	412.44082 [g/mol]
  Molecular Formula	C17H28N6O6
  XLogP	-2.9
  H-Bond Donor	5
  H-Bond Acceptor	9
  Rotatable Bond Count	13
  Tautomer Count	12
  Exact Mass	412.207033
  MonoIsotopic Mass	412.207033
  Topological Polar Surface Area	189
  Heavy Atom Count	29
  Formal Charge	0
  Complexity	673
  Isotope Atom Count	0
  Defined Atom StereoCenter Count	0
  Undefined Atom StereoCenter Count	1
  Defined Bond StereoCenter Count	0
  Undefined Bond StereoCenter Count	0
  Covalently-Bonded Unit Count	1

  
  [ Descriptors Computed from Structure]
  IUPAC Name: 5-(diaminomethylideneamino)-2-[5-(5-methyl-2,
  4-dioxopyrimidin-1-yl)pentoxycarbonylamino]pentanoic acid
  Canonical SMILES: CC1=CN(C(=O)NC1=O)CCCCCOC(=O)NC(CCCN=C(N)N)C(=O)O
  InChI: InChI=1/C17H28N6O6/c1-11-10-23(16(27)22-13(11)24)8-3-2-4-9-29-17(28)21-
  12(14(25)26)6-5-7-20-15(18)19/h10,12H,2-9H2,1H3,(H,21,28)(H,25,26)(H4,
  18,19,20)(H,22,24,27)/f/h21-22,25H,18-19H2