[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-[[(2S,3S,4R,5R)-5-(2,4-Dioxopyrimidin-1-Yl)-4-Hydroxy-2-(Hydroxymethyl)Tetrahydrofuran-3-Yl]Methyl]Phosphinic Acid

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Properties Simple | Detailed

Formula C20H28N7O14P2
IUPAC Name [(2s,3s,4r,5r)-5-(2,6-dioxo-4,5-dihydropyrimidin-1-ium-4-ylium-5-id-3-yl)-4-oxido-2-(oxidomethyl)tetrahydrofuran-3-yl]methyl-[[(2r,3s,4r,5r)-5-(6-λ1-azanylpurin-9-yl)-3,4-dioxido-tetrahydrofuran-4,5-diid-2-yl]methoxy-oxido-phosphoryl]oxy-phosphinate
Molecular Mass 652.422 g·mol−1
Heat of Formation -2762.8 ± 16.7 kJ·mol−1
Dipole Moment 4.12 ± 1.08 D
Volume 671.24 Å 3
Surface Area 551.02 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy -1.56 ± eV
Point Group Symmetry C1
Synonyms
  • [[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-[[(2s,3s,4r,5r)-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-(hydroxymethyl)-3-tetrahydrofuranyl]methyl]phosphinic acid
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-[[(2s,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methyl]phosphinic acid
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-[[(2s,3s,4r,5r)-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl]methyl]phosphinic acid
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[[(2s,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]methyl]phosphinic acid
  • uridylyl-(3'-5')-adenosine phosphonate
CAS Number(s)
  • 52077-33-5
InChIKey AHCAECBTVWFETN-SZYJPCJTSA-N
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