[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Oxido-Phosphoryl] [(2R,3S,5R)-5-(5-Methyl-2,4-Dioxo-Pyrimidin-1-Yl)-2-(Phosphonooxymethyl)Tetrahydrofuran-3-Yl] Phosphate

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Properties Simple | Detailed

Formula C20H31N7O20P4++
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,5r)-5-(5-methyl-2,4-dioxo-1h-pyrimidine-1,3-diium-1-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] hydrogen phosphate
Molecular Mass 813.390 g·mol−1
Heat of Formation -4183.8 ± 16.7 kJ·mol−1
Dipole Moment 5.68 ± 1.08 D
Volume 808.33 Å 3
Surface Area 579.5 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -1.11 ± eV
Point Group Symmetry C1
Synonyms
  • 5'-phosphothymidine (3'-5')-pyrophosphate adenosine 3'-phosphate
  • [[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-3-phosphonooxy-2-tetrahydrofuranyl]methoxy-oxidophosphoryl] [(2r,3s,5r)-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-(phosphonooxymethyl)-3-tetrahydrofuranyl] phosphate
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-oxido-phosphoryl] [(2r,3s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] phosphate
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2r,3s,5r)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] phosphate
  • pax
InChIKey DQGQNMNTNSHMMC-SLFMBYJQSA-L
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