N-[4-({2-[(6S)-2-Amino-5-Methyl-4-Oxo-1,4,5,6,7,8-Hexahydro-6-Pteridinyl]Ethyl}Amino)Benzoyl]-L-Glutamic Acid

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Properties Simple | Detailed

Formula C21H27N7O6
IUPAC Name (2s)-2-[[4-[2-[(6s)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]ethylamino]benzoyl]amino]pentanedioic acid
Molecular Mass 473.482 g·mol−1
Heat of Formation -861.7 ± 16.7 kJ·mol−1
Dipole Moment 10.38 ± 1.08 D
Volume 548.44 Å 3
Surface Area 477.88 Å 2
HOMO Energy -8.48 ± 0.55 eV
LUMO Energy -0.21 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[2-[(6s)-2-amino-4-keto-5-methyl-1,6,7,8-tetrahydropteridin-6-yl]ethylamino]benzoyl]amino]glutaric acid
  • (2s)-2-[[4-[2-[(6s)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]ethylamino]benzoyl]amino]pentanedioic acid
  • (2s)-2-[[4-[2-[(6s)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]ethylamino]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[[4-[2-[(6s)-2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl]ethylamino]phenyl]-oxomethyl]amino]pentanedioic acid
InChIKey KCPBTDJBDDCNQE-KBPBESRZSA-N
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