ChemSpider 2D Image | PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER | C11H17N5O9P2

PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER

  • Molecular FormulaC11H17N5O9P2
  • Average mass425.228 Da
  • Monoisotopic mass425.050140 Da
  • ChemSpider ID26329915

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

9-{5-O-[(R)-Hydroxy(phosphonomethyl)phosphoryl]-α-L-arabinofuranosyl}-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-{5-O-[(R)-Hydroxy(phosphonomethyl)phosphoryl]-α-L-arabinofuranosyl}-9H-purin-6-amine [ACD/IUPAC Name]
9-{5-O-[(R)-Hydroxy(phosphonométhyl)phosphoryl]-α-L-arabinofuranosyl}-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[(R)-hydroxy[(1R)-phosphonomethyl]phosphinyl]-α-L-arabinofuranosyl]- [ACD/Index Name]
PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER
[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl]phosphonic acid
{[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}methylphosphonic acid

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

Density: 2.4±0.1 g/cm3
Boiling Point: 895.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.4±3.0 kJ/mol
Flash Point: 495.4±37.1 °C
Index of Refraction: 1.885
Molar Refractivity: 83.1±0.5 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -3.60
ACD/LogD (pH 5.5): -8.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 243 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 155.4±7.0 dyne/cm
Molar Volume: 180.6±7.0 cm3

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