[(2R,3S,4R,5R)-5-{[(1E)-3-Amino-2-Formyl-3-Oxo-1-Propen-1-Yl]Amino}-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl [(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Dihydrogen Diphosphate

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Properties Simple | Detailed

Formula C19H19N7O15P2
IUPAC Name [[(2r)-2-[(1r)-1-[(5e)-4-cyano-5-cyanoimino-imidazol-1-yl]-2-oxo-ethoxy]-3-oxo-propoxy]-oxido-phosphoryl] 3-oxopropyl phosphate; oxaldehydoyl-[2-(oxaziren-3-yl)-3-oxo-allyl]azanide
Molecular Mass 647.340 g·mol−1
Heat of Formation -2879.9 ± 16.7 kJ·mol−1
Dipole Moment 6.45 ± 1.08 D
Volume 680.51 Å 3
Surface Area 575.2 Å 2
HOMO Energy -9.19 ± 0.55 eV
LUMO Energy -1.51 ± eV
Point Group Symmetry C1
Synonyms
  • 2-formyl-3-(n-adenosinediphosphoribosyl)-aminoacrylamide
  • [[(2r,3s,4r,5r)-5-[[(e)-3-amino-2-formyl-3-keto-prop-1-enyl]amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
  • [[(2r,3s,4r,5r)-5-[[(e)-3-amino-2-formyl-3-oxo-prop-1-enyl]amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
  • [[(2r,3s,4r,5r)-5-[[(e)-3-amino-2-formyl-3-oxoprop-1-enyl]amino]-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl hydrogen phosphate
  • [[(2r,3s,4r,5r)-5-[[(e)-3-amino-2-formyl-3-oxoprop-1-enyl]amino]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
  • [[(2r,3s,4r,5r)-5-[[(e)-3-amino-2-methanoyl-3-oxo-prop-1-enyl]amino]-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
  • adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 2-formyl-3-(beta-d-ribofuranosylamino)-2-propenamide
  • nadx
CAS Number(s)
  • 73435-45-7
InChIKey VQSCJRWETKFKGF-HEVJDCHWSA-N
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