N-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]-4-Pyridinyl}Methyl)-L-Aspartic Acid

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Properties Simple | Detailed

Formula C12H17N2O9P
IUPAC Name (2s)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]butanedioic acid
Molecular Mass 364.245 g·mol−1
Heat of Formation -1895.0 ± 16.7 kJ·mol−1
Dipole Moment 4.33 ± 1.08 D
Volume 389.67 Å 3
Surface Area 340.2 Å 2
HOMO Energy -9.03 ± 0.55 eV
LUMO Energy -0.38 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]butanedioic acid
  • (2s)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methylamino]succinic acid
  • (2s)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]butanedioic acid
  • plp-asp
  • pyridoxyl-aspartic acid-5-monophosphate
InChIKey UKHLSCZNRCHWTM-VIFPVBQESA-N
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