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Search term: CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)C(O[C@H]1[C@H](O)[C@H](O)CO)(O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N)C(O)=O (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | (3R,4R,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}-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropy
l]tetrahydro-2H-pyran-2-carboxylic acid | C20H30FN4O16P

(3R,4R,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}-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropy l]tetrahydro-2H-pyran-2-carboxylic acid

  • Molecular FormulaC20H30FN4O16P
  • Average mass632.442 Da
  • Monoisotopic mass632.137817 Da
  • ChemSpider ID395201
  • defined stereocentres - 10 of 11 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3R,4R,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}-3-fluor-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl ]tetrahydro-2H-pyran-2-carbonsäure [German] [ACD/IUPAC Name]
(3R,4R,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}-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropy l]tetrahydro-2H-pyran-2-carboxylic acid [ACD/IUPAC Name]
Acide (3R,4R,5R,6R)-5-acétamido-2-{[{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-3,4-dihydroxytétrahydro-2-furanyl]méthoxy}(hydroxy)phosphoryl]oxy}-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydrox ypropyl]tétrahydro-2H-pyrane-2-carboxylique [French] [ACD/IUPAC Name]
CMP-3FNEUAC
CsF [Formula]
CYTIDINE-5'-MONOPHOSPHATE-3-FLUORO-N-ACETYL-NEURAMINIC ACID

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.727
Molar Refractivity: 121.9±0.5 cm3
#H bond acceptors: 20
#H bond donors: 11
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -3.77
ACD/LogD (pH 5.5): -9.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 331 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 99.5±7.0 dyne/cm
Molar Volume: 306.4±7.0 cm3

Click to predict properties on the Chemicalize site





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