ChemSpider 2D Image | [5-[6-amino-2-(3-aminopropylsulfanyl)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate | C13H22N6O10P2S

[5-[6-amino-2-(3-aminopropylsulfanyl)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate

  • Molecular FormulaC13H22N6O10P2S
  • Average mass516.360 Da
  • Monoisotopic mass516.059326 Da
  • ChemSpider ID28564812

More details:

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

1203-36-7 [RN]
2-[(3-Aminopropyl)sulfanyl]-9-{5-O-[hydroxy(phosphonooxy)phosphoryl]pentofuranosyl}-9H-purin-6-amine [ACD/IUPAC Name]
2-[(3-Aminopropyl)sulfanyl]adenosine 5'-(trihydrogen diphosphate) [ACD/IUPAC Name]
9H-Purin-6-amine, 2-[(3-aminopropyl)thio]-9-[5-O-[hydroxy(phosphonooxy)phosphinyl]pentofuranosyl]- [ACD/Index Name]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 948.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.7±3.0 kJ/mol
Flash Point: 527.6±37.1 °C
Index of Refraction: 1.855
Molar Refractivity: 103.4±0.5 cm3
#H bond acceptors: 16
#H bond donors: 9
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -2.53
ACD/LogD (pH 5.5): -7.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 304 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 138.8±7.0 dyne/cm
Molar Volume: 230.4±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement