ChemSpider 2D Image | (1S,2R,3S,5R)-3-(2-Hydroxy-2-propanyl)-5-{[6-methyl-2-{[2-(methylsulfanyl)ethyl]amino}-5-(4-methyl[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-pyrimidinyl]amino}-1,2-cyclopentanediol | C23H32N6O3S2

(1S,2R,3S,5R)-3-(2-Hydroxy-2-propanyl)-5-{[6-methyl-2-{[2-(methylsulfanyl)ethyl]amino}-5-(4-methyl[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-pyrimidinyl]amino}-1,2-cyclopentanediol

  • Molecular FormulaC23H32N6O3S2
  • Average mass504.669 Da
  • Monoisotopic mass504.197723 Da
  • ChemSpider ID28641556

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2R,3S,5R)-3-(2-Hydroxy-2-propanyl)-5-{[6-methyl-2-{[2-(methylsulfanyl)ethyl]amino}-5-(4-methyl[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-pyrimidinyl]amino}-1,2-cyclopentandiol [German] [ACD/IUPAC Name]
(1S,2R,3S,5R)-3-(2-Hydroxy-2-propanyl)-5-{[6-methyl-2-{[2-(methylsulfanyl)ethyl]amino}-5-(4-methyl[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-pyrimidinyl]amino}-1,2-cyclopentanediol [ACD/IUPAC Name]
(1S,2R,3S,5R)-3-(2-Hydroxy-2-propanyl)-5-{[6-méthyl-2-{[2-(méthylsulfanyl)éthyl]amino}-5-(4-méthyl[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-pyrimidinyl]amino}-1,2-cyclopentanediol [French] [ACD/IUPAC Name]
1,2-Cyclopentanediol, 3-(1-hydroxy-1-methylethyl)-5-[[6-methyl-5-(4-methylthiazolo[4,5-c]pyridin-2-yl)-2-[[2-(methylthio)ethyl]amino]-4-pyrimidinyl]amino]-, (1S,2R,3S,5R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 757.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.7±3.0 kJ/mol
Flash Point: 411.6±35.7 °C
Index of Refraction: 1.719
Molar Refractivity: 140.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 49.13
ACD/KOC (pH 5.5): 431.52
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.32
ACD/KOC (pH 7.4): 1091.82
Polar Surface Area: 190 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 85.6±3.0 dyne/cm
Molar Volume: 355.6±3.0 cm3

Click to predict properties on the Chemicalize site


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