ChemSpider 2D Image | (1S,2R,3S,4R)-2,3-dihydroxy-4-[7-{[(1R,2S)-2-phenylcyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]cyclopentanecarboxamide | C22H27N7O3S

(1S,2R,3S,4R)-2,3-dihydroxy-4-[7-{[(1R,2S)-2-phenylcyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]cyclopentanecarboxamide

  • Molecular FormulaC22H27N7O3S
  • Average mass469.560 Da
  • Monoisotopic mass469.189606 Da
  • ChemSpider ID19481940
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(1S,2R,3S,4R)-2,3-Dihydroxy-4-[7-{[(1R,2S)-2-phenylcyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]cyclopentancarboxamid [German] [ACD/IUPAC Name]
(1S,2R,3S,4R)-2,3-dihydroxy-4-[7-{[(1R,2S)-2-phenylcyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]cyclopentanecarboxamide [ACD/IUPAC Name]
(1S,2R,3S,4R)-2,3-Dihydroxy-4-[7-{[(1R,2S)-2-phénylcyclopropyl]amino}-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]cyclopentanecarboxamide [French] [ACD/IUPAC Name]
cyclopentanecarboxamide, 2,3-dihydroxy-4-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-(propylthio)-3H-1,2,3-triazolo[4,5-d]pyrimidin-3-yl]-, (1S,2R,3S,4R)- [ACD/Index Name]
(1S,2R,3S,4R)-2,3-dihydroxy-4-(7-((1R,2S)-2-phenylcyclopropylamino)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)cyclopentanecarboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 826.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.0±3.0 kJ/mol
Flash Point: 453.9±37.1 °C
Index of Refraction: 1.824
Molar Refractivity: 122.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.26
ACD/KOC (pH 5.5): 143.52
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.29
ACD/KOC (pH 7.4): 144.11
Polar Surface Area: 177 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 76.3±7.0 dyne/cm
Molar Volume: 280.4±7.0 cm3

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