N-(3,5-Dichloro-4-{[(2,4-Diamino-7-Oxo-7,8-Dihydro-6-Pteridinyl)Methyl](Methyl)Amino}Benzoyl)-L-Glutamic Acid

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Properties Simple | Detailed

Formula C20H20Cl2N8O6
IUPAC Name (2s)-2-[[3,5-dichloro-4-[(2,4-diamino-7-oxo-8h-pteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid
Molecular Mass 539.329 g·mol−1
Heat of Formation -881.9 ± 16.7 kJ·mol−1
Dipole Moment 6.30 ± 1.08 D
Volume 564.93 Å 3
Surface Area 476.74 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -1.11 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[3,5-dichloro-4-[(2,4-diamino-7-keto-8h-pteridin-6-yl)methyl-methyl-amino]benzoyl]amino]glutaric acid
  • (2s)-2-[[3,5-dichloro-4-[(2,4-diamino-7-oxo-8h-pteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[3,5-dichloro-4-[(2,4-diamino-7-oxo-8h-pteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[[3,5-dichloro-4-[(2,4-diamino-7-oxo-8h-pteridin-6-yl)methyl-methylamino]phenyl]-oxomethyl]amino]pentanedioic acid
  • 7-hdcm
  • 7-hydroxydichloromethotrexate
  • l-glutamic acid, n-(3,5-dichloro-4-(((2,4-diamino-1,7-dihydro-7-oxo-6-pteridinyl)methyl)methylamino)benzoyl)-
CAS Number(s)
  • 751-75-7
InChIKey OMIDGYJIJHQJTO-JTQLQIEISA-N
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