ChemSpider 2D Image | CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID | C17H26N3O15P

CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID

  • Molecular FormulaC17H26N3O15P
  • Average mass543.373 Da
  • Monoisotopic mass543.110168 Da
  • ChemSpider ID26330293

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2R,4R,5S,6R)-2-{[(R)-{[(2S,3R,4R,5R)-5-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}-6-(1,2-dihydroxyethyl)-4,5-dihydroxytetrahydro-2H-pyran-2-c arbonsäure [German] [ACD/IUPAC Name]
(2R,4R,5S,6R)-2-{[(R)-{[(2S,3R,4R,5R)-5-(4-Amino-2-oxo-1(2H)-pyrimidinyl)-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}-6-(1,2-dihydroxyethyl)-4,5-dihydroxytetrahydro-2H-pyran-2-c arboxylic acid [ACD/IUPAC Name]
Acide (2R,4R,5S,6R)-2-{[(R)-{[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1(2H)-pyrimidinyl)-3,4-dihydroxytétrahydro-2-furanyl]méthoxy}(hydroxy)phosphoryl]oxy}-6-(1,2-dihydroxyéthyl)-4,5-dihydroxytétrahydro-2H-pyr ane-2-carboxylique [French] [ACD/IUPAC Name]
CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID
(2R,4R,5S,6R)-2-({[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
(2R,4R,5S,6R)-2-[({[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

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

Density: 2.1±0.1 g/cm3
Boiling Point: 951.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 157.1±6.0 kJ/mol
Flash Point: 529.3±37.1 °C
Index of Refraction: 1.758
Molar Refractivity: 104.5±0.5 cm3
#H bond acceptors: 18
#H bond donors: 10
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -3.29
ACD/LogD (pH 5.5): -8.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 301 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 115.2±7.0 dyne/cm
Molar Volume: 254.4±7.0 cm3

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