(2S,5R)-2-Amino-6-{4-[(2S)-2-Amino-2-Carboxyethyl]-3-[(3S)-3-Amino-3-Carboxypropyl]-5-Hydroxy-1-Pyridiniumyl}-5-Hydroxyhexanoate

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Properties Simple | Detailed

Formula C18H28N4O8
IUPAC Name (2s)-2-amino-3-[1-[(2r,5s)-5-amino-5-carboxy-2-hydroxy-pentyl]-3-[(3s)-3-amino-3-carboxy-propyl]-5-hydroxy-pyridin-1-ium-4-yl]propanoate
Molecular Mass 428.437 g·mol−1
Heat of Formation -1489.6 ± 16.7 kJ·mol−1
Dipole Moment 4.88 ± 1.08 D
Volume 495.26 Å 3
Surface Area 374.5 Å 2
HOMO Energy -8.55 ± 0.55 eV
LUMO Energy -0.75 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[(2r,5s)-5-amino-2,6-dihydroxy-6-keto-hexyl]-5-[(3s)-3-amino-4-hydroxy-4-keto-butyl]-4-[(2s)-2-amino-3-hydroxy-3-keto-propyl]pyridin-1-ium-3-olate
  • 1-[(2r,5s)-5-amino-2,6-dihydroxy-6-oxo-hexyl]-5-[(3s)-3-amino-4-hydroxy-4-oxo-butyl]-4-[(2s)-2-amino-3-hydroxy-3-oxo-propyl]pyridin-1-ium-3-olate
  • 1-[(2r,5s)-5-amino-2,6-dihydroxy-6-oxohexyl]-5-[(3s)-3-amino-4-hydroxy-4-oxobutyl]-4-[(2s)-2-amino-3-hydroxy-3-oxopropyl]-3-pyridin-1-iumolate
  • 1-[(2r,5s)-5-amino-2,6-dihydroxy-6-oxohexyl]-5-[(3s)-3-amino-4-hydroxy-4-oxobutyl]-4-[(2s)-2-amino-3-hydroxy-3-oxopropyl]pyridin-1-ium-3-olate
CAS Number(s)
  • 63800-01-1
InChIKey LCYXYLLJXMAEMT-SAXRGWBVSA-N
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