(2R,4S,5R,6R)-5-Acetamido-2-{[{[(2R,3S,4R,5R)-5-(4-Amino-2-Oxo-1(2H)-Pyrimidinyl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methoxy}(Hydroxy)Phosphoryl]Oxy}-4-Hydroxy-6-[(1R,2R)-1,2,3-Trihydroxypropyl]Tetrahydro-2H-Pyran-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C20H31N4O16P
IUPAC Name carbon dioxide; (e)-carbonocyanidoyl(3-oxopropylidene)ammonium; [[(2r)-2-[(z)-n-(2-cyanoethynyl)-c-formyl-carbonimidoyl]oxy-3-oxo-propoxy]-formyloxy-phosphoryl] 3-oxopropanoate; methanone
Molecular Mass 614.451 g·mol−1
Heat of Formation -3162.3 ± 16.7 kJ·mol−1
Dipole Moment 6.62 ± 1.08 D
Volume 648.91 Å 3
Surface Area 520.51 Å 2
HOMO Energy -9.55 ± 0.55 eV
LUMO Energy -0.75 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,4s,5r,6r)-5-acetamido-2-[[(2r,3s,4r,5r)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
  • (2r,4s,5r,6r)-5-acetamido-2-[[(2r,3s,4r,5r)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]-2-tetrahydropyrancarboxylic acid
  • (2r,4s,5r,6r)-5-acetamido-2-[[(2r,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
  • (2r,4s,5r,6r)-5-acetamido-2-[[(2r,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-4-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
  • (2r,4s,5r,6r)-5-acetamido-2-[[(2r,3s,4r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
  • c5p-si2
  • cytidine-5'-monophosphate-5-n-acetylneuraminic acid
  • ncc
InChIKey TXCIAUNLDRJGJZ-BILDWYJOSA-N
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