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

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Properties Simple | Detailed

Formula C18H14N3O16P
IUPAC Name carbon dioxide; formaldehyde; isocyanatomethyl(methylidyne)ammonium; (5-methylidyneammonio-3,4-dioxo-tetrahydrofuran-2-yl)methyl [4-oxo-3,5-bis(oxomethylene)tetrahydrofuran-2-yl] phosphate
Molecular Mass 559.288 g·mol−1
Heat of Formation -1452.5 ± 16.7 kJ·mol−1
Dipole Moment 12.50 ± 1.08 D
Volume 549.07 Å 3
Surface Area 415.78 Å 2
HOMO Energy -7.85 ± 0.55 eV
LUMO Energy -2.59 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,4s,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-4,5-dihydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
  • (2r,4s,5r,6r)-2-[[(2r,3s,4r,5r)-5-(4-amino-2-oxo-1-pyrimidinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-4,5-dihydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]-2-tetrahydropyrancarboxylic acid
  • (2r,4s,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-4,5-dihydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
  • (2r,4s,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-4,5-dihydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
InChIKey SFLGTPJBQWRIMH-ZBOJUINDSA-N
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