(2R)-2-{[(2R,3R,4R,5S,6R)-3-Acetamido-2-{[{[{[(2R,3S,4R,5R)-5-(2,4-Dioxo-3,4-Dihydro-1(2H)-Pyrimidinyl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methoxy}(Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Oxy}-5-Hydroxy-6-(Hydroxymethyl)Tetrahydro-2H-Pyran-4-Yl]Oxy}Propanoic Acid

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Properties Simple | Detailed

Formula C20H31N3O19P2++
IUPAC Name (2r)-2-[(2r,3r,4r,5s,6r)-3-acetamido-2-[[[(2r,3s,4r,5r)-5-(2,4-dioxo-5h-pyrimidin-1-ium-5-id-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoic acid
Molecular Mass 679.416 g·mol−1
Heat of Formation -4089.8 ± 16.7 kJ·mol−1
Dipole Moment 2.69 ± 1.08 D
Volume 707.49 Å 3
Surface Area 510.21 Å 2
HOMO Energy -9.82 ± 0.55 eV
LUMO Energy -1.79 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-[(2r,3r,4r,5s,6r)-3-acetamido-2-[[[(2r,3s,4r,5r)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-5-hydroxy-6-methylol-tetrahydropyran-4-yl]oxypropionic acid
  • (2r)-2-[(2r,3r,4r,5s,6r)-3-acetamido-2-[[[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
  • (2r)-2-[(2r,3r,4r,5s,6r)-3-acetamido-2-[[[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoic acid
  • (2r)-2-[[(2r,3r,4r,5s,6r)-3-acetamido-2-[[[(2r,3s,4r,5r)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)-4-tetrahydropyranyl]oxy]propanoic acid
InChIKey NQBRVZNDBBMBLJ-MQTLHLSBSA-N
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