4-{[(2-Amino-4-Oxo-1,4-Dihydropyrido[3,2-D]Pyrimidin-6-Yl)Methyl]Amino}Benzoic Acid

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Formula C15H14N5O3+
IUPAC Name 4-[(2-amino-4-oxo-pyrido[3,2-d]pyrimidin-1-ium-3-id-6-yl)methylamino]benzoic acid
Molecular Mass 312.303 g·mol−1
Heat of Formation -171.9 ± 16.7 kJ·mol−1
Dipole Moment 11.53 ± 1.08 D
Volume 345.9 Å 3
Surface Area 324.88 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy -1.22 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[(2-amino-4-keto-1h-pyrido[6,5-e]pyrimidin-6-yl)methylamino]benzoic acid
  • 4-[(2-amino-4-oxo-1h-pyrido[6,5-e]pyrimidin-6-yl)methylamino]benzoic acid
  • 8-deazapteroic acid
  • benzoic acid, 4-(((2-amino-1,4-dihydro-4-oxopyrido(3,2-d)pyrimidin-6-yl)methyl)amino)-
CAS Number(s)
  • 51989-24-3
InChIKey DUSPGKYQHUPIKA-UHFFFAOYSA-N
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