[[(2S,3S,4R,5R)-5-(4-Amino-2-Oxo-Pyrimidin-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Amino] (Hydroxy-Phosphonooxy-Phosphoryl) Hydrogen Phosphate

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Properties Simple | Detailed

Formula C8H15N4O14P3
IUPAC Name [[(2s,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]amino] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
Molecular Mass 484.144 g·mol−1
Heat of Formation -3276.1 ± 16.7 kJ·mol−1
Dipole Moment 5.11 ± 1.08 D
Volume 444.64 Å 3
Surface Area 354.89 Å 2
HOMO Energy -9.31 ± 0.55 eV
LUMO Energy -1.83 ± eV
Point Group Symmetry C1
Synonyms
  • 1,3,5-triazin-2(1h)-one, 4-amino-1-(5-o-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-d-ribofuranosyl)-
  • 5'-azacytidine 5'-triphosphate
  • [[(2s,3s,4r,5r)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]amino] (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [[(2s,3s,4r,5r)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]amino] (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
  • [[(2s,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]amino] (hydroxy-phosphonooxy-phosphoryl) hydrogen phosphate
  • [[(2s,3s,4r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]amino] (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate
CAS Number(s)
  • 2226-74-6
InChIKey ISWUHFDEXOSOCJ-BNHYGAARSA-N
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