N-(4-{2-[(6S)-2-Amino-4-Oxo-1,4,5,6,7,8-Hexahydropyrido[2,3-D]Pyrimidin-6-Yl]Ethyl}Benzoyl)-L-Glutamic Acid

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Properties Simple | Detailed

Formula C21H25N5O6
IUPAC Name (2s)-2-[[4-[2-[(6s)-2-amino-4-oxo-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-1-ium-4a-id-6-yl]ethyl]benzoyl]amino]pentanedioic acid
Molecular Mass 443.453 g·mol−1
Heat of Formation -952.7 ± 16.7 kJ·mol−1
Dipole Moment 8.73 ± 1.08 D
Volume 514.47 Å 3
Surface Area 456.04 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy -0.87 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[4-[2-[(6s)-2-amino-4-keto-5,6,7,8-tetrahydro-1h-pyrido[5,6-e]pyrimidin-6-yl]ethyl]benzoyl]amino]glutaric acid
  • (2s)-2-[[4-[2-[(6s)-2-amino-4-oxo-5,6,7,8-tetrahydro-1h-pyrido[5,6-e]pyrimidin-6-yl]ethyl]phenyl]carbonylamino]pentanedioic acid
  • (2s)-2-[[[4-[2-[(6s)-2-amino-4-oxo-5,6,7,8-tetrahydro-1h-pyrido[5,6-e]pyrimidin-6-yl]ethyl]phenyl]-oxomethyl]amino]pentanedioic acid
  • [[[2-amino-5,6,7,8-tetrahydro-4-hydroxy-pyrido[2,3-d]pyrimidin-6-yl]-ethyl]-phenyl]-carbonyl-glutamic acid
  • l24
  • ly249543
InChIKey ZUQBAQVRAURMCL-WFASDCNBSA-N
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