[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] [(2R,3S,4R,5R)-5-(3-Carboxypyridin-1-Ium-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Phosphate

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Properties Simple | Detailed

Formula C21H18N6O15P2
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2r,3s,4r,5r)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
Molecular Mass 656.346 g·mol−1
Heat of Formation -2705.9 ± 16.7 kJ·mol−1
Dipole Moment 19.58 ± 1.08 D
Volume 674.62 Å 3
Surface Area 547.76 Å 2
HOMO Energy -8.50 ± 0.55 eV
LUMO Energy -3.34 ± eV
Point Group Symmetry C1
Synonyms
  • [[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] [(2r,3s,4r,5r)-5-(3-carboxy-1-pyridin-1-iumyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl phosphate
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate
  • adenosine 5'-{3-[1-(3-carboxypyridinio)-1,4-anhydro-d-ribitol-5-yl] hydrogen diphosphate}
  • deamido-nad zwitterion
CAS Number(s)
  • 81932-62-9
  • 91918-20-6
  • 6450-77-7
  • 100659-17-4
  • 100849-28-3
  • 101123-76-6
  • 115962-96-4
  • 1183-79-5
  • 1476-40-0
  • 161395-10-4
  • 63293-04-9
InChIKey SENPVEZBRZQVST-HISDBWNOSA-N
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