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

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Properties Simple | Detailed

Formula C17H26N3O15P
IUPAC Name (2r,4r,5r,6r)-2-[[(2r,3s,4r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1r)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
Molecular Mass 543.373 g·mol−1
Heat of Formation -2943.9 ± 16.7 kJ·mol−1
Dipole Moment 10.23 ± 1.08 D
Volume 556.57 Å 3
Surface Area 450.73 Å 2
HOMO Energy -9.76 ± 0.55 eV
LUMO Energy -0.64 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,4r,5r,6r)-2-[[(2r,3s,4r,5r)-5-(4-amino-2-keto-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-6-[(1r)-1,2-dihydroxyethyl]-4,5-dihydroxy-tetrahydropyran-2-carboxylic acid
  • (2r,4r,5r,6r)-2-[[(2r,3s,4r,5r)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-6-[(1r)-1,2-dihydroxyethyl]-4,5-dihydroxy-2-tetrahydropyrancarboxylic acid
  • (2r,4r,5r,6r)-2-[[(2r,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-6-[(1r)-1,2-dihydroxyethyl]-4,5-dihydroxy-oxane-2-carboxylic acid
  • (2r,4r,5r,6r)-2-[[(2r,3s,4r,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-6-[(1r)-1,2-dihydroxyethyl]-4,5-dihydroxy-tetrahydropyran-2-carboxylic acid
  • cmp-2-keto-3-deoxy-octulosonic acid
  • cytidine 5'-monophosphate 3-deoxy-beta-d-gulo-oct-2-ulo-pyranosonic acid
InChIKey YWWJKULNWGRYAS-UOVSKDHASA-N
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