(2S)-2-Amino-4-({[(2S,4R,5R)-5-(4-Amino-1H-Imidazo[4,5-C]Pyridin-1-Yl)-4-Hydroxytetrahydro-2-Furanyl]Methyl}Sulfanyl)Butanoic Acid

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Properties Simple | Detailed

Formula C15H21N5O4S
IUPAC Name (2s)-2-amino-4-[[(2s,4r,5r)-5-(4-aminoimidazo[4,5-c]pyridin-1-ium-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid
Molecular Mass 367.423 g·mol−1
Heat of Formation -564.8 ± 16.7 kJ·mol−1
Dipole Moment 3.16 ± 1.08 D
Volume 412.56 Å 3
Surface Area 320.53 Å 2
HOMO Energy -8.55 ± 0.55 eV
LUMO Energy 2.66 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-4-[[(2s,4r,5r)-5-(4-amino-1-imidazo[4,5-c]pyridinyl)-4-hydroxy-2-tetrahydrofuranyl]methylthio]butanoic acid
  • (2s)-2-amino-4-[[(2s,4r,5r)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-4-hydroxy-oxolan-2-yl]methylsulfanyl]butanoic acid
  • (2s)-2-amino-4-[[(2s,4r,5r)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid
  • (2s)-2-amino-4-[[(2s,4r,5r)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methylthio]butyric acid
  • (2s)-2-amino-4-[[(2s,4r,5r)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-4-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
  • 3-ddado-hcy
  • s-3'-deoxy-3-deazaadenosylhomocysteine
CAS Number(s)
  • 110880-45-0
InChIKey QJGGZPIWCXHXGB-HFAYUQKSSA-N
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