(2S)-2-Amino-4-({[(2S,4R,5R)-5-(4-Amino-7H-Pyrrolo[2,3-D]Pyrimidin-7-Yl)-4-Hydroxytetrahydro-2-Furanyl]Methyl}Sulfanyl)Butanoic Acid

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Properties Simple | Detailed

Formula C15H22N5O4S
IUPAC Name (2s)-2-amino-4-[[(2s,4r,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidine-1,3-diium-4a-id-7-yl)-4-hydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid
Molecular Mass 368.431 g·mol−1
Heat of Formation -547.0 ± 16.7 kJ·mol−1
Dipole Moment 3.61 ± 1.08 D
Volume 419.86 Å 3
Surface Area 360.44 Å 2
HOMO Energy -8.64 ± 0.55 eV
LUMO Energy 2.75 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-4-[[(2s,4r,5r)-5-(4-amino-7-pyrrolo[2,3-d]pyrimidinyl)-4-hydroxy-2-tetrahydrofuranyl]methylthio]butanoic acid
  • (2s)-2-amino-4-[[(2s,4r,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-oxolan-2-yl]methylsulfanyl]butanoic acid
  • (2s)-2-amino-4-[[(2s,4r,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butanoic acid
  • (2s)-2-amino-4-[[(2s,4r,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-tetrahydrofuran-2-yl]methylthio]butyric acid
  • (2s)-2-amino-4-[[(2s,4r,5r)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
  • 7-ddado-hcy
  • 7h-pyrrolo(2,3-d)pyrimidin-4-amine, 7-(5-s-(3-amino-3-carboxypropyl)-3-deoxy-5-thio-beta-d-erythro-pentofuranosyl)-
  • s-3'-deoxy-7-deazaadenosylhomocysteine
CAS Number(s)
  • 110880-46-1
InChIKey XMLLGYTYKPQIRW-HJUHTLPRSA-N
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