Tcmdc-131823

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Properties Simple | Detailed

Formula C24H23N5O6
IUPAC Name (2s)-2-[[4-[(2-amino-4-oxo-1h-quinazolin-3-ium-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid
Molecular Mass 477.469 g·mol−1
Heat of Formation -597.6 ± 16.7 kJ·mol−1
Dipole Moment 4.11 ± 1.08 D
Volume 516.5 Å 3
Surface Area 431.49 Å 2
HOMO Energy -8.85 ± 0.55 eV
LUMO Energy -1.02 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[(2-amino-4-keto-1h-quinazolin-6-yl)methyl-propargyl-amino]benzoyl]amino]glutaric acid
  • (2s)-2-[[4-[(2-amino-4-oxo-1h-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[4-[(2-amino-4-oxo-1h-quinazolin-6-yl)methyl-prop-2-ynyl-amino]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[4-[(2-amino-4-oxo-1h-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[[4-[(2-amino-4-oxo-1h-quinazolin-6-yl)methyl-prop-2-ynylamino]phenyl]-oxomethyl]amino]pentanedioic acid
  • (s)-2-[(1-{4-[(2-amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-phenyl}-methanoyl)-amino]-pentanedioic acid
  • 10-propargyl-5,8-dideazafolic acid
  • cb3
  • cb3717
  • pddf
InChIKey LTKHPMDRMUCUEB-IBGZPJMESA-N
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