N-(4-{[(2,4-Diamino-6-Pteridinyl)Methyl](Methyl)Amino}-3,5-Difluorobenzoyl)-L-Glutamic Acid

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Properties Simple | Detailed

Formula C20H20F2N8O5
IUPAC Name (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]-3,5-difluoro-benzoyl]amino]pentanedioic acid
Molecular Mass 490.420 g·mol−1
Heat of Formation -975.5 ± 16.7 kJ·mol−1
Dipole Moment 4.10 ± 1.08 D
Volume 535.34 Å 3
Surface Area 387.7 Å 2
HOMO Energy -9.09 ± 0.55 eV
LUMO Energy -1.14 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]-3,5-difluoro-benzoyl]amino]glutaric acid
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]-3,5-difluoro-benzoyl]amino]pentanedioic acid
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]-3,5-difluoro-phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-3,5-difluorobenzoyl]amino]pentanedioic acid
  • (2s)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]-3,5-difluorophenyl]-oxomethyl]amino]pentanedioic acid
  • 3',5'-difluoromethotrexate
  • 3',5'-f2mtx
  • l-glutamic acid, n-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)-3,5-difluorobenzoyl)-
CAS Number(s)
  • 1868-94-6
InChIKey WLGUDGOIFDAKHG-LBPRGKRZSA-N
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