ChemSpider 2D Image | (2R,4S,5R,6R)-2-[({[(2R,3S,4R,5R)-5-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}phosphinato)oxy]-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-c arboxylate (non-preferred name) | C18H26N3O16P

(2R,4S,5R,6R)-2-[({[(2R,3S,4R,5R)-5-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}phosphinato)oxy]-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-c arboxylate (non-preferred name)

  • Molecular FormulaC18H26N3O16P
  • Average mass571.384 Da
  • Monoisotopic mass571.106140 Da
  • ChemSpider ID58145845

  • Charge - Charge

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2R,4S,5R,6R)-2-[({[(2R,3S,4R,5R)-5-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}phosphinato)oxy]-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-c arboxylat (non-preferred name) [German] [ACD/IUPAC Name]
(2R,4S,5R,6R)-2-[({[(2R,3S,4R,5R)-5-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}phosphinato)oxy]-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tetrahydro-2H-pyran-2-c arboxylate (non-preferred name) [ACD/IUPAC Name]
(2R,4S,5R,6R)-2-[({[(2R,3S,4R,5R)-5-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3,4-dihydroxytétrahydro-2-furanyl]méthoxy}phosphinato)oxy]-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]tétrahydro-2H-pyrane-2- carboxylate (non-preferred name) [French] [ACD/IUPAC Name]
CMP-3-deoxy-D-glycero-β-D-galacto-nononate(2-)
CMP-3-deoxy-D-glycero-β-D-galacto-nonulosonate(2-)
CMP-deaminoneuraminate
CMP-KDN(2-)
CMP-β-3-deoxy-D-glycero-D-galacto-nononate
CMP-β-3-deoxy-D-glycero-β-D-galacto-non-2-ulopyranosonate
  • Miscellaneous

    • Chemical Class:

      A nucleotide-sugar oxoanion obtained by deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid; major species at pH 7.3. ChEBI CHEBI:90989

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 1011.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 167.2±6.0 kJ/mol
Flash Point: 565.3±37.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 19
#H bond donors: 11
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -3.39
ACD/LogD (pH 5.5): -8.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 327 Å2
Polarizability:
Surface Tension:
Molar Volume:

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