5'-O-(Hydroxy{[Hydroxy(Phosphonooxy)Phosphoryl]Amino}Phosphoryl)Thymidine

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Properties Simple | Detailed

Formula C10H18N3O13P3
IUPAC Name [(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-ium-5-id-1-yl)tetrahydrofuran-2-yl]methoxy-n-[hydroxy(phosphonooxy)phosphoryl]phosphonamidic acid
Molecular Mass 481.184 g·mol−1
Heat of Formation -3203.1 ± 16.7 kJ·mol−1
Dipole Moment 2.99 ± 1.08 D
Volume 466.12 Å 3
Surface Area 397.33 Å 2
HOMO Energy -9.15 ± 0.55 eV
LUMO Energy -1.39 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-tetrahydrofuranyl]methoxy-n-(hydroxy-phosphonooxyphosphoryl)phosphonamidic acid
  • [(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methoxy-n-(hydroxy-phosphonooxy-phosphoryl)phosphonamidic acid
  • [(2r,3s,5r)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methoxy-n-(hydroxy-phosphonooxy-phosphoryl)phosphonamidic acid
  • [(2r,3s,5r)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-n-(hydroxy-phosphonooxy-phosphoryl)phosphonamidic acid
  • t-5'pnpop
  • thymidine-5'-(.alpha.,.beta.-imido)triphosphate
InChIKey YRKUYVYMPXAOAT-XLPZGREQSA-N
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