ChemSpider 2D Image | (1S,2xi)-1-(7-Amino-1-{[(2,2-dimethylpropanoyl)oxy]methyl}-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-threo-pentitol | C16H23N5O6

(1S,2ξ)-1-(7-Amino-1-{[(2,2-dimethylpropanoyl)oxy]methyl}-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-threo-pentitol

  • Molecular FormulaC16H23N5O6
  • Average mass381.384 Da
  • Monoisotopic mass381.164825 Da
  • ChemSpider ID98608828

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1S,2ξ)-1-(7-Amino-1-{[(2,2-dimethylpropanoyl)oxy]methyl}-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-threo-pentitol [German] [ACD/IUPAC Name]
(1S,2ξ)-1-(7-Amino-1-{[(2,2-dimethylpropanoyl)oxy]methyl}-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-threo-pentitol [ACD/IUPAC Name]
(1S,2ξ)-1-(7-Amino-1-{[(2,2-diméthylpropanoyl)oxy]méthyl}-1H-pyrazolo[4,3-d]pyrimidin-3-yl)-1,4-anhydro-D-thréo-pentitol [French] [ACD/IUPAC Name]
D-threo-Pentitol, 1-C-[7-amino-1-[(2,2-dimethyl-1-oxopropoxy)methyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-1,4-anhydro-, (1S,2ξ)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 661.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 353.9±31.5 °C
Index of Refraction: 1.705
Molar Refractivity: 89.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -0.59
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.10
ACD/LogD (pH 7.4): -0.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.44
Polar Surface Area: 166 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 67.2±7.0 dyne/cm
Molar Volume: 231.1±7.0 cm3

Click to predict properties on the Chemicalize site


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