ChemSpider 2D Image | 9-{2-Deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-alpha-L-erythro-pentofuranosyl}-9H-purin-6-amine | C10H16N5O12P3

9-{2-Deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-α-L-erythro-pentofuranosyl}-9H-purin-6-amine

  • Molecular FormulaC10H16N5O12P3
  • Average mass491.182 Da
  • Monoisotopic mass491.000824 Da
  • ChemSpider ID26329942

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

9-{2-Deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-α-L-erythro-pentofuranosyl}-9H-purin-6-amine [ACD/IUPAC Name]
9-{2-Desoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-α-L-erythro-pentofuranosyl}-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-{2-Désoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-α-L-érythro-pentofuranosyl}-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[2-deoxy-5-O-[(S)-hydroxy[[(S)-hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-α-L-erythro-pentofuranosyl]- [ACD/Index Name]
({[({[(2S,3R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
({[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxyphosphonic acid
1927-31-7 [RN]
2'-Deoxyadenosine 5'-triphosphate
K8KCC8SH6N

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

Density: 2.5±0.1 g/cm3
Boiling Point: 913.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.1±3.0 kJ/mol
Flash Point: 506.1±37.1 °C
Index of Refraction: 1.874
Molar Refractivity: 89.0±0.5 cm3
#H bond acceptors: 17
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -4.93
ACD/LogD (pH 5.5): -10.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 288 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 180.6±7.0 dyne/cm
Molar Volume: 195.2±7.0 cm3

Click to predict properties on the Chemicalize site


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