2-[(3-Aminopropyl)Sulfanyl]Adenosine 5'-(Trihydrogen Diphosphate)

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Properties Simple | Detailed

Formula C13H16N6O10P2S
IUPAC Name [(2r,3s,4r,5r)-5-[6-amino-2-(2-cyanoethylsulfanyl)purine-1,3,7-triium-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl (3-oxo-1,2,3λ5-dioxaphosphiran-3-yl) hydrogen phosphate
Molecular Mass 510.313 g·mol−1
Heat of Formation -2198.8 ± 16.7 kJ·mol−1
Dipole Moment 5.21 ± 1.08 D
Volume 525.8 Å 3
Surface Area 439.11 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy -1.28 ± eV
Point Group Symmetry C1
Synonyms
  • 2-((3-aminopropyl)thio)adenosine 5'-diphosphate
  • 2-((3-aminopropyl)thio)adenosine-adp
  • 2-apta-adp
  • [(2r,3s,4r,5r)-5-[6-amino-2-(3-aminopropylsulfanyl)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-2-(3-aminopropylsulfanyl)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-2-(3-aminopropylsulfanyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-2-(3-aminopropylthio)-9-purinyl]-3,4-dihydroxy-2-tetrahydrofuranyl]methyl phosphono hydrogen phosphate
  • [(2r,3s,4r,5r)-5-[6-amino-2-(3-aminopropylthio)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate
CAS Number(s)
  • 110224-45-8
InChIKey GESRDRIVMAOVGE-WOUKDFQISA-N
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