N-(4-{[(2-Amino-4-Oxo-1,4-Dihydropyrido[2,3-D]Pyrimidin-6-Yl)Methyl](2-Propyn-1-Yl)Amino}Benzoyl)-L-Glutamic Acid

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Properties Simple | Detailed

Formula C23H23N6O6+
IUPAC Name (2s)-2-[[4-[(2-amino-4-oxo-pyrido[2,3-d]pyrimidin-1-ium-3-id-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid
Molecular Mass 479.465 g·mol−1
Heat of Formation -528.1 ± 16.7 kJ·mol−1
Dipole Moment 2.88 ± 1.08 D
Volume 524.87 Å 3
Surface Area 438.9 Å 2
HOMO Energy -8.67 ± 0.55 eV
LUMO Energy -1.11 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[(2-amino-4-keto-1h-pyrido[5,6-e]pyrimidin-6-yl)methyl-propargyl-amino]benzoyl]amino]glutaric acid
  • (2s)-2-[[4-[(2-amino-4-oxo-1h-pyrido[5,6-e]pyrimidin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[4-[(2-amino-4-oxo-1h-pyrido[5,6-e]pyrimidin-6-yl)methyl-prop-2-ynyl-amino]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[4-[(2-amino-4-oxo-1h-pyrido[5,6-e]pyrimidin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[[4-[(2-amino-4-oxo-1h-pyrido[5,6-e]pyrimidin-6-yl)methyl-prop-2-ynylamino]phenyl]-oxomethyl]amino]pentanedioic acid
  • 10-pdafa
  • 10-propargyl-5-deazafolic acid
  • l-glutamic acid, n-(4-(((2-amino-1,4-dihydro-4-oxopyrido(2,3-d)pyrimidin-6-yl)methyl)-2-propynylamino)benzoyl)-
CAS Number(s)
  • 115722-29-7
InChIKey ZMGMVJDUIACEOB-KRWDZBQOSA-N
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