ChemSpider 2D Image | 9-[5-O-(Hydroxy{[hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl)-alpha-L-arabinofuranosyl]-9H-purin-6-amine | C10H16N5O12P3S

9-[5-O-(Hydroxy{[hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl)-α-L-arabinofuranosyl]-9H-purin-6-amine

  • Molecular FormulaC10H16N5O12P3S
  • Average mass523.247 Da
  • Monoisotopic mass522.972900 Da
  • ChemSpider ID26326110

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

9-[5-O-(Hydroxy{[hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl)-α-L-arabinofuranosyl]-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-[5-O-(Hydroxy{[hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl)-α-L-arabinofuranosyl]-9H-purin-6-amine [ACD/IUPAC Name]
9-[5-O-(Hydroxy{[hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl)-α-L-arabinofuranosyl]-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy[[(S)-hydroxymercaptophosphinyl]oxy]phosphinyl]oxy]phosphinyl]-α-L-arabinofuranosyl]- [ACD/Index Name]
({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(sulfanylidene)phosphonous acid
({[({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonothioic acid
({[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonothioic acid
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[hydroxy({[hydroxy(sulfanyl)phosphoryl]oxy})phosphoryl]oxy})phosphinic acid
adenosine-5'-diphosphate monothiophosphate
AGS
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.6±0.1 g/cm3
Boiling Point: 901.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 137.3±3.0 kJ/mol
Flash Point: 499.2±37.1 °C
Index of Refraction: 1.920
Molar Refractivity: 96.3±0.5 cm3
#H bond acceptors: 17
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -3.14
ACD/LogD (pH 5.5): -10.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 327 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 177.9±7.0 dyne/cm
Molar Volume: 203.8±7.0 cm3

Click to predict properties on the Chemicalize site


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