(2R,3R,4R,5R)-5-({[{[{[(2R,3S,5R)-5-(6-Amino-9H-Purin-9-Yl)-3-Hydroxytetrahydro-2-Furanyl]Methoxy}(Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Oxy}Methyl)-2-(3-Carbamoyl-1-Pyridiniumyl)-4-Hydroxytetrahydro-3-Furanolate

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Properties Simple | Detailed

Formula C21H25N7O13P2
IUPAC Name (e)-[5-cyano-3-[(1r)-1-[[(4s,6r)-4-methoxy-2-oxido-2,4-dioxo-1,3,5,2λ5,4λ5-trioxadiphosphepan-6-yl]oxy]-3-oxo-propyl]imidazol-4-ylidene]cyanamide; [(2r,3s)-3-formyloxiran-2-yl]oxymethyl-(2-isocyanatopent-3-ynyl)azanide
Molecular Mass 645.410 g·mol−1
Heat of Formation -2408.2 ± 16.7 kJ·mol−1
Dipole Moment 5.63 ± 1.08 D
Volume 671.2 Å 3
Surface Area 562.64 Å 2
HOMO Energy -7.80 ± 0.55 eV
LUMO Energy -1.59 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r,4s,5r)-2-(3-aminocarbonylpyridin-1-ium-1-yl)-5-[[[[(2r,3s,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-olate
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,5r)-5-(6-amino-9-purinyl)-3-hydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoyl-1-pyridin-1-iumyl)-4-hydroxy-3-tetrahydrofuranolate
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-tetrahydrofuran-3-olate
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,5r)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate
  • 2'-deoxy nad
  • 2'-deoxyadenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 3-(aminocarbonyl)-1-beta- d-ribofuranosylpyridinium hydroxide, inner salt
  • 2'-deoxynicotinamide adenine dinucleotide
  • 2'-dnad
CAS Number(s)
  • 6697-37-6
InChIKey RXYYOFBFVPRKQV-HJKWLTBHSA-N
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