Tcmdc-132046

Molecule SVG Image

Properties Simple | Detailed

Formula C21H22N5O6+
IUPAC Name (2s)-2-[[4-[(2-amino-4-oxo-quinazolin-1-ium-3-id-6-yl)methylamino]benzoyl]amino]pentanedioic acid
Molecular Mass 440.429 g·mol−1
Heat of Formation -838.9 ± 16.7 kJ·mol−1
Dipole Moment 11.18 ± 1.08 D
Volume 496.87 Å 3
Surface Area 448.83 Å 2
HOMO Energy -8.68 ± 0.55 eV
LUMO Energy -0.98 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[(2-amino-4-keto-1h-quinazolin-6-yl)methylamino]benzoyl]amino]glutaric acid
  • (2s)-2-[[4-[(2-amino-4-oxo-1h-quinazolin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[4-[(2-amino-4-oxo-1h-quinazolin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[[4-[(2-amino-4-oxo-1h-quinazolin-6-yl)methylamino]phenyl]-oxomethyl]amino]pentanedioic acid
  • 5,8-dideazafolic acid
  • cb 3705
  • cb-3705
  • glutamic acid, n-(p-(((2-amino-4-hydroxy-6-quinazolinyl)methyl)amino)benzoyl)-, l-
  • l-glutamic acid, n-(4-(((2-amino-1,4-dihydro-4-oxo-6-quinazolinyl)methyl)amino)benzoyl)-
  • n-(p-(((2-amino-4-hydroxy-6-quinazolinyl)methyl)amino)benzoyl)-l-glutamic acid
CAS Number(s)
  • 5854-11-5
InChIKey UQFCLENKCDVITL-INIZCTEOSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N