(2S)-4-[1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]-5-Carbamoyl-Pyridin-1-Ium-3-Yl]-2-Hydroxy-Butanoate

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Properties Simple | Detailed

Formula C25H37N7O17P2
IUPAC Name [(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-oxo-phosphonium; (2s)-4-[5-carbamoyl-1-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]-4h-pyridin-4-id-3-yl]-2-hydroxy-butanoate
Molecular Mass 769.546 g·mol−1
Heat of Formation -2965.5 ± 16.7 kJ·mol−1
Dipole Moment 28.85 ± 1.08 D
Volume 802.63 Å 3
Surface Area 690.22 Å 2
HOMO Energy -7.21 ± 0.55 eV
LUMO Energy -3.01 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-4-[1-[(2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxy-2-tetrahydrofuranyl]-5-carbamoyl-3-pyridin-1-iumyl]-2-hydroxybutanoate
  • (2s)-4-[1-[(2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]-5-carbamoyl-pyridin-1-ium-3-yl]-2-hydroxy-butyrate
  • (2s)-4-[5-aminocarbonyl-1-[(2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-oxolan-2-yl]pyridin-1-ium-3-yl]-2-hydroxy-butanoate
  • 5-(3-carboxy-3-hydroxypropyl)nicotinamide adenine dinucleotide
  • adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 3-(aminocarbonyl)-5-(3-carboxy-3-hydroxypropyl)-1-beta-d-ribofuranosylpyridinium hydroxide, inner salt, (s)-
  • s-lac-nad
CAS Number(s)
  • 68889-85-0
InChIKey PLMTVPOYALSQOL-AMUFZZJCSA-N
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