N-(4-{[(2,4-Diamino-5-Chloro-6-Quinazolinyl)Amino]Methyl}Benzoyl)-L-Glutamic Acid

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Properties Simple | Detailed

Formula C21H21ClN6O5
IUPAC Name (2s)-2-[[4-[[(2,4-diamino-5-chloro-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
Molecular Mass 472.882 g·mol−1
Heat of Formation -675.0 ± 16.7 kJ·mol−1
Dipole Moment 2.29 ± 1.08 D
Volume 517.83 Å 3
Surface Area 462.77 Å 2
HOMO Energy -8.03 ± 0.55 eV
LUMO Energy -0.87 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[[(2,4-diamino-5-chloro-quinazolin-6-yl)amino]methyl]benzoyl]amino]glutaric acid
  • (2s)-2-[[4-[[(2,4-diamino-5-chloro-quinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[4-[[(2,4-diamino-5-chloro-quinazolin-6-yl)amino]methyl]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[4-[[(2,4-diamino-5-chloroquinazolin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[[4-[[(2,4-diamino-5-chloro-6-quinazolinyl)amino]methyl]phenyl]-oxomethyl]amino]pentanedioic acid
  • 5-cddiap
  • 5-chloro-5,8-dideazaisoaminopterin
  • l-glutamic acid, n-(4-(((2,4-diamino-5-chloro-6-quinazolinyl)amino)methyl)benzoyl)-
CAS Number(s)
  • 97541-74-7
InChIKey WGIKIIDKTQBKLQ-AWEZNQCLSA-N
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