ChemSpider 2D Image | (5R,6S,7R)-2-(Ethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol | C9H16N2O4S

(5R,6S,7R)-2-(Ethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

  • Molecular FormulaC9H16N2O4S
  • Average mass248.299 Da
  • Monoisotopic mass248.083084 Da
  • ChemSpider ID110595677

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(5R,6S,7R)-2-(Ethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6,7-diol [German] [ACD/IUPAC Name]
(5R,6S,7R)-2-(Ethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol [ACD/IUPAC Name]
(5R,6S,7R)-2-(Éthylamino)-5-(hydroxyméthyl)-5,6,7,7a-tétrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol [French] [ACD/IUPAC Name]
5H-Pyrano[3,2-d]thiazole-6,7-diol, 2-(ethylamino)-3a,6,7,7a-tetrahydro-5-(hydroxymethyl)-, (5R,6S,7R)- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 483.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.2±6.0 kJ/mol
Flash Point: 246.0±31.5 °C
Index of Refraction: 1.729
Molar Refractivity: 56.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): -1.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.03
Polar Surface Area: 120 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 69.6±7.0 dyne/cm
Molar Volume: 141.9±7.0 cm3

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