[(2S,3S,5R)-5-{6-Amino-2-[(3-Bromo-2-Oxopropyl)Sulfanyl]-9H-Purin-9-Yl}-3-Hydroxytetrahydro-2-Furanyl]Methylene Bis[Dihydrogen (Phosphate)]

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Properties Simple | Detailed

Formula C13H18BrN5O11P2S
IUPAC Name [[(2s,3s,5r)-5-[6-amino-2-(3-bromo-2-oxo-propyl)sulfanyl-purine-1,3,7-triium-9-yl]-3-hydroxy-tetrahydrofuran-2-yl]-phosphonooxy-methyl] dihydrogen phosphate
Molecular Mass 594.225 g·mol−1
Heat of Formation -2391.0 ± 16.7 kJ·mol−1
Dipole Moment 6.07 ± 1.08 D
Volume 544.76 Å 3
Surface Area 393.08 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy -0.71 ± eV
Point Group Symmetry C1
Synonyms
  • 2'-adenylic acid, 2-((3-bromo-2-oxopropyl)thio)-, 5'-(dihydrogen phosphate)
  • 2-((3-bromo-2-oxopropyl)thio)adenosine 2',5'-bisphosphate
  • [[(2s,3s,5r)-5-[6-amino-2-(3-bromo-2-oxo-propyl)sulfanyl-purin-9-yl]-3-hydroxy-oxolan-2-yl]-phosphonooxy-methyl] dihydrogen phosphate
  • [[(2s,3s,5r)-5-[6-amino-2-(3-bromo-2-oxo-propyl)sulfanyl-purin-9-yl]-3-hydroxy-tetrahydrofuran-2-yl]-phosphonooxy-methyl] dihydrogen phosphate
  • [[(2s,3s,5r)-5-[6-amino-2-[(3-bromo-2-keto-propyl)thio]purin-9-yl]-3-hydroxy-tetrahydrofuran-2-yl]-phosphonooxy-methyl] dihydrogen phosphate
  • [[(2s,3s,5r)-5-[6-amino-2-[(3-bromo-2-oxopropyl)thio]-9-purinyl]-3-hydroxy-2-tetrahydrofuranyl]-phosphonooxymethyl] dihydrogen phosphate
  • bop-tabp
CAS Number(s)
  • 110356-02-0
InChIKey ZHUXFFFCPDPJSU-OOZYFLPDSA-N
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Elements C H O N P S Br