N-(4-{[2-(2,4-Diamino-6-Pteridinyl)Ethyl]Sulfanyl}Benzoyl)-L-Glutamic Acid

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Properties Simple | Detailed

Formula C20H21N7O5S
IUPAC Name (2s)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoyl]amino]pentanedioic acid
Molecular Mass 471.490 g·mol−1
Heat of Formation -648.1 ± 16.7 kJ·mol−1
Dipole Moment 5.87 ± 1.08 D
Volume 512.3 Å 3
Surface Area 376.35 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy -0.89 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethylsulfanyl]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethylthio]benzoyl]amino]glutaric acid
  • (2s)-2-[[[4-[2-(2,4-diamino-6-pteridinyl)ethylthio]phenyl]-oxomethyl]amino]pentanedioic acid
  • 11-thiohomoaminopterin
  • l-glutamic acid, n-(4-((2-(2,4-diamino-6-pteridinyl)ethyl)thio)benzoyl)-
CAS Number(s)
  • 74163-10-3
InChIKey FXGBKUVTNNFJHR-ZDUSSCGKSA-N
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