N-(4-{[2-(2-Amino-4-Oxo-1,4-Dihydro-6-Pteridinyl)Ethyl]Sulfanyl}Benzoyl)-L-Glutamic Acid

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Formula C20H20N6O6S
IUPAC Name (2s)-2-[[4-[2-(2-amino-4-oxo-pteridin-1-ium-3-id-6-yl)ethylsulfanyl]benzoyl]amino]pentanedioic acid
Molecular Mass 472.474 g·mol−1
Heat of Formation -730.7 ± 16.7 kJ·mol−1
Dipole Moment 8.05 ± 1.08 D
Volume 523.06 Å 3
Surface Area 448.99 Å 2
HOMO Energy -8.71 ± 0.55 eV
LUMO Energy -1.45 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[2-(2-amino-4-keto-1h-pteridin-6-yl)ethylthio]benzoyl]amino]glutaric acid
  • (2s)-2-[[4-[2-(2-amino-4-oxo-1h-pteridin-6-yl)ethylsulfanyl]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[[4-[2-(2-amino-4-oxo-1h-pteridin-6-yl)ethylthio]phenyl]-oxomethyl]amino]pentanedioic acid
  • 11-thiohomofolic acid
  • dl-glutamic acid, n-(4-((2-(2-amino-1,4-dihydro-4-oxo-6-pteridinyl)ethyl)thio)benzoyl)-
CAS Number(s)
  • 70570-42-2
InChIKey UKWWSZBZPWSHDU-ZDUSSCGKSA-N
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