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

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Properties Simple | Detailed

Formula C19H18Br2N8O5
IUPAC Name (2s)-2-[[3,5-dibromo-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
Molecular Mass 598.205 g·mol−1
Heat of Formation -493.6 ± 16.7 kJ·mol−1
Dipole Moment 5.75 ± 1.08 D
Volume 542.9 Å 3
Surface Area 470.45 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy -1.10 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[3,5-dibromo-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]glutaric acid
  • (2s)-2-[[3,5-dibromo-4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[3,5-dibromo-4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[[3,5-dibromo-4-[(2,4-diamino-6-pteridinyl)methylamino]phenyl]-oxomethyl]amino]pentanedioic acid
  • 3',5'-dibromoaminopterin
  • l-glutamic acid, n-(3,5-dibromo-4-(((2,4-diamino-6-pteridinyl)methyl)amino)benzoyl)-
CAS Number(s)
  • 1948-22-7
InChIKey VYIFCKJIALFJDA-NSHDSACASA-N
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Elements H C O Br N