N-(4-{[(2-Amino-4-Oxo-1,4-Dihydro-6-Quinazolinyl)Methyl](Cyanomethyl)Amino}Benzoyl)-L-Glutamic Acid

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Properties Simple | Detailed

Formula C23H23N6O6+
IUPAC Name (2s)-2-[[4-[(2-amino-4-oxo-quinazolin-1-ium-3-id-6-yl)methyl-(cyanomethyl)amino]benzoyl]amino]pentanedioic acid
Molecular Mass 479.465 g·mol−1
Heat of Formation -730.7 ± 16.7 kJ·mol−1
Dipole Moment 12.36 ± 1.08 D
Volume 546.56 Å 3
Surface Area 423.61 Å 2
HOMO Energy -9.33 ± 0.55 eV
LUMO Energy -1.00 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[(2-amino-4-keto-1h-quinazolin-6-yl)methyl-(cyanomethyl)amino]benzoyl]amino]glutaric acid
  • (2s)-2-[[4-[(2-amino-4-oxo-1h-quinazolin-6-yl)methyl-(cyanomethyl)amino]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[4-[(2-amino-4-oxo-1h-quinazolin-6-yl)methyl-(cyanomethyl)amino]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[[4-[(2-amino-4-oxo-1h-quinazolin-6-yl)methyl-(cyanomethyl)amino]phenyl]-oxomethyl]amino]pentanedioic acid
  • 5,8-dideaza-n(10)-cyanomethylfolic acid
  • l-glutamic acid, n-(4-(((2-amino-1,4-dihydro-4-oxo-6-quinazolinyl)methyl)(cyanomethyl)amino)bezoyl)-
  • n(10)-(cyanomethyl)-5,8-dideazafolic acid
CAS Number(s)
  • 80015-09-4
InChIKey DYXZEOJTRVEJOX-SFHVURJKSA-N
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