(2S)-2-Amino-4-({[(2S,3S,4R,5R)-3,4-Dihydroxy-5-(6-Oxo-1,6-Dihydro-9H-Purin-9-Yl)Tetrahydro-2-Furanyl]Methyl}Sulfanyl)Butanoic Acid

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Properties Simple | Detailed

Formula C14H20N5O6S
IUPAC Name (2s)-2-amino-4-[[(2s,3s,4r,5r)-3,4-dihydroxy-5-(6-oxo-3h-purine-1,7-diium-4-id-9-yl)tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid
Molecular Mass 386.404 g·mol−1
Heat of Formation -808.2 ± 16.7 kJ·mol−1
Dipole Moment 11.31 ± 1.08 D
Volume 422.86 Å 3
Surface Area 348.2 Å 2
HOMO Energy -8.93 ± 0.55 eV
LUMO Energy -0.30 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-4-[[(2s,3s,4r,5r)-3,4-dihydroxy-5-(6-keto-3h-purin-9-yl)tetrahydrofuran-2-yl]methylthio]butyric acid
  • (2s)-2-amino-4-[[(2s,3s,4r,5r)-3,4-dihydroxy-5-(6-oxo-3h-purin-9-yl)-2-tetrahydrofuranyl]methylthio]butanoic acid
  • (2s)-2-amino-4-[[(2s,3s,4r,5r)-3,4-dihydroxy-5-(6-oxo-3h-purin-9-yl)oxolan-2-yl]methylsulfanyl]butanoic acid
  • (2s)-2-amino-4-[[(2s,3s,4r,5r)-3,4-dihydroxy-5-(6-oxo-3h-purin-9-yl)tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid
  • s-inosyl-l-homocysteine
  • sib
InChIKey VNPWVMVYUSNFAW-WFMPWKQPSA-N
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