ChemSpider 2D Image | (1S,2R,3S,4R)-4-{7-[(2E)-2-(2,4-Dihydroxybenzylidene)hydrazino]-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl}-1,2,3-cyclopentanetriol | C19H23N7O5S

(1S,2R,3S,4R)-4-{7-[(2E)-2-(2,4-Dihydroxybenzylidene)hydrazino]-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl}-1,2,3-cyclopentanetriol

  • Molecular FormulaC19H23N7O5S
  • Average mass461.495 Da
  • Monoisotopic mass461.148132 Da
  • ChemSpider ID58887582

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2R,3S,4R)-4-{7-[(2E)-2-(2,4-Dihydroxybenzyliden)hydrazino]-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl}-1,2,3-cyclopentantriol [German] [ACD/IUPAC Name]
(1S,2R,3S,4R)-4-{7-[(2E)-2-(2,4-Dihydroxybenzylidene)hydrazino]-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl}-1,2,3-cyclopentanetriol [ACD/IUPAC Name]
(1S,2R,3S,4R)-4-{7-[(2E)-2-(2,4-Dihydroxybenzylidène)hydrazino]-5-(propylsulfanyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl}-1,2,3-cyclopentanetriol [French] [ACD/IUPAC Name]
Benzaldehyde, 2,4-dihydroxy-, 2-[5-(propylthio)-3-[(1R,2S,3R,4S)-2,3,4-trihydroxycyclopentyl]-3H-1,2,3-triazolo[4,5-d]pyrimidin-7-yl]hydrazone [ACD/Index Name]
(1S,2R,3S,4R)-4-(7-(2-((E)-2,4-dihydroxybenzylidene)hydrazinyl)-5-(propylthio)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl)cyclopentane-1,2,3-triol

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

Density: 1.8±0.1 g/cm3
Boiling Point: 798.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.8±3.0 kJ/mol
Flash Point: 436.9±35.7 °C
Index of Refraction: 1.815
Molar Refractivity: 114.1±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 16.26
ACD/KOC (pH 5.5): 240.60
ACD/LogD (pH 7.4): 1.08
ACD/BCF (pH 7.4): 2.33
ACD/KOC (pH 7.4): 34.44
Polar Surface Area: 207 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 81.9±7.0 dyne/cm
Molar Volume: 263.2±7.0 cm3

Click to predict properties on the Chemicalize site


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