Triphosphoric Acid, Mono[[(1S,2R,3S,5S)-5-(6-Amino-9H-Purin-9-Yl)-3-Hydroxybicyclo[3.1.0]Hex-2-Yl]Methyl] Ester

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Formula C12H18N5O11P3
IUPAC Name [(1s,3s,4r,5s)-1-(6-aminopurin-9-yl)-3-hydroxy-4-bicyclo[3.1.0]hexanyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
Molecular Mass 501.220 g·mol−1
Heat of Formation -2593.4 ± 16.7 kJ·mol−1
Dipole Moment 3.30 ± 1.08 D
Volume 486.14 Å 3
Surface Area 399.25 Å 2
HOMO Energy -8.90 ± 0.55 eV
LUMO Energy -1.66 ± eV
Point Group Symmetry C1
Synonyms
  • [(1s,3s,4r,5s)-1-(6-amino-9-purinyl)-3-hydroxy-4-bicyclo[3.1.0]hexanyl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [(1s,3s,4r,5s)-1-(6-aminopurin-9-yl)-3-hydroxy-4-bicyclo[3.1.0]hexanyl]methyl (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • s-mcdatp
  • south-methanocarbaadenine triphosphate
InChIKey DNBZILMJAUSGHT-QZOVBDONSA-N
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