5'-O-{[({[(1R,2R,3S,4R)-4-(3-Carbamoyl-1-Pyridiniumyl)-2,3-Dihydroxycyclopentyl]Methoxy}Phosphinato)Oxy](Hydroxy)Phosphoryl}Adenosine

Molecule SVG Image

Properties Simple | Detailed

Formula C22H25N7O13P2
IUPAC Name (e)-(5-cyano-3-oxaldehydoyl-imidazol-4-ylidene)cyanamide; [(1r,2r,3s,4r)-2,3-dihydroxy-4-[5-isocyanato-6-(3-oxopropoxy)-3,4-dihydropyridine-3,4-diid-1-yl]cyclopentyl]methyl phospho phosphate
Molecular Mass 657.421 g·mol−1
Heat of Formation -2404.2 ± 16.7 kJ·mol−1
Dipole Moment 22.89 ± 1.08 D
Volume 688.26 Å 3
Surface Area 554.92 Å 2
HOMO Energy -8.33 ± 0.55 eV
LUMO Energy -3.30 ± eV
Point Group Symmetry C1
Synonyms
  • [(1r,2r,3s,4r)-4-(3-aminocarbonylpyridin-1-ium-1-yl)-2,3-dihydroxy-cyclopentyl]methyl [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate
  • [[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] [(1r,2r,3s,4r)-4-(3-carbamoyl-1-pyridin-1-iumyl)-2,3-dihydroxycyclopentyl]methyl phosphate
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(1r,2r,3s,4r)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,3-dihydroxy-cyclopentyl]methyl phosphate
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(1r,2r,3s,4r)-4-(3-carbamoylpyridin-1-ium-1-yl)-2,3-dihydroxycyclopentyl]methyl phosphate
  • adenosine 5'-(trihydrogen diphosphate), 5'-((4-(3-(aminocarbonyl)pyridinio)-2,3-dihydroxycyclopentyl)methyl) ester, hydroxide, inner salt, (1r-(1alpha,2beta,3beta,4alpha))-
  • carba-nad
  • carbanicotinamide adenine dinucleotide
CAS Number(s)
  • 112345-60-5
InChIKey DGPLSUKWXXSBCU-VGXGLJSLSA-N
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