N-(4-{[(2,4-Diamino-6-Pteridinyl)Methyl](2-Propyn-1-Yl)Amino}Benzoyl)Glutamic Acid

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Properties Simple | Detailed

Formula C22H22N8O5
IUPAC Name (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid
Molecular Mass 478.461 g·mol−1
Heat of Formation -290.5 ± 16.7 kJ·mol−1
Dipole Moment 7.56 ± 1.08 D
Volume 549.36 Å 3
Surface Area 469.58 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy -1.17 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynyl-amino]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynyl-amino]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-propargyl-amino]benzoyl]amino]glutaric acid
  • (2s)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-prop-2-ynylamino]phenyl]-oxomethyl]amino]pentanedioic acid
InChIKey GMNLACQTNWJVHI-HNNXBMFYSA-N
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