ChemSpider 2D Image | 4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL | C14H25N3O14P2

4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL

  • Molecular FormulaC14H25N3O14P2
  • Average mass521.307 Da
  • Monoisotopic mass521.081177 Da
  • ChemSpider ID26330082

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

2(1H)-Pyrimidinone, 4-amino-1-[5-O-[(R)-hydroxy[[(R)-hydroxy[(2S,3R)-2,3,4-trihydroxy-3-methylbutoxy]phosphinyl]oxy]phosphinyl]-α-L-arabinofuranosyl]- [ACD/Index Name]
4-Amino-1-{5-O-[(R)-hydroxy({(R)-hydroxy[(2S,3R)-2,3,4-trihydroxy-3-methylbutoxy]phosphoryl}oxy)phosphoryl]-α-L-arabinofuranosyl}-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-1-{5-O-[(R)-hydroxy({(R)-hydroxy[(2S,3R)-2,3,4-trihydroxy-3-methylbutoxy]phosphoryl}oxy)phosphoryl]-α-L-arabinofuranosyl}-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-1-{5-O-[(R)-hydroxy({(R)-hydroxy[(2S,3R)-2,3,4-trihydroxy-3-méthylbutoxy]phosphoryl}oxy)phosphoryl]-α-L-arabinofuranosyl}-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
4-DIPHOSPHOCYTIDYL-2-C-METHYL-D-ERYTHRITOL
[({[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2S,3R)-2,3,4-trihydroxy-3-methylbutoxy]phosphinic acid
{[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2S,3R)-2,3,4-trihydroxy-3-methylbutoxyphosphinic acid

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

Density: 2.0±0.1 g/cm3
Boiling Point: 861.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.3±6.0 kJ/mol
Flash Point: 474.7±37.1 °C
Index of Refraction: 1.697
Molar Refractivity: 99.0±0.5 cm3
#H bond acceptors: 17
#H bond donors: 9
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -4.89
ACD/LogD (pH 5.5): -9.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 291 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 109.4±7.0 dyne/cm
Molar Volume: 257.1±7.0 cm3

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