(2S)-2-Amino-4-({[(2S,3S,4R)-5-(4-Amino-1H-Imidazo[4,5-C]Pyridin-1-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl}Sulfanyl)Butanoic Acid

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Properties Simple | Detailed

Formula C15H21N5O5S
IUPAC Name (2s)-2-amino-4-[[(2s,3s,4r,5r)-5-(4-aminoimidazo[4,5-c]pyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid
Molecular Mass 383.423 g·mol−1
Heat of Formation -731.1 ± 16.7 kJ·mol−1
Dipole Moment 2.86 ± 1.08 D
Volume 423.52 Å 3
Surface Area 325.35 Å 2
HOMO Energy -8.47 ± 0.55 eV
LUMO Energy -0.50 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-4-[[(2s,3s,4r,5r)-5-(4-amino-1-imidazo[4,5-c]pyridinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methylthio]butanoic acid
  • (2s)-2-amino-4-[[(2s,3s,4r,5r)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methylsulfanyl]butanoic acid
  • (2s)-2-amino-4-[[(2s,3s,4r,5r)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid
  • (2s)-2-amino-4-[[(2s,3s,4r,5r)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylthio]butyric acid
  • (2s)-2-amino-4-[[(2s,3s,4r,5r)-5-(4-aminoimidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
InChIKey KXHTUDZDRGHVIU-OJXVBODGSA-N
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