ChemSpider 2D Image | 2-({[(3aR,5S,5aR,8aS,8bR)-2,2,7,7-Tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]methyl}sulfanyl)-6,7-di(2-thienyl)-4(1H)-pteridinone | C26H26N4O6S3

2-({[(3aR,5S,5aR,8aS,8bR)-2,2,7,7-Tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]methyl}sulfanyl)-6,7-di(2-thienyl)-4(1H)-pteridinone

  • Molecular FormulaC26H26N4O6S3
  • Average mass586.703 Da
  • Monoisotopic mass586.101440 Da
  • ChemSpider ID8591373

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-({[(3aR,5S,5aR,8aS,8bR)-2,2,7,7-Tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]methyl}sulfanyl)-6,7-di(2-thienyl)-4(1H)-pteridinon [German] [ACD/IUPAC Name]
2-({[(3aR,5S,5aR,8aS,8bR)-2,2,7,7-Tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]methyl}sulfanyl)-6,7-di(2-thienyl)-4(1H)-pteridinone [ACD/IUPAC Name]
2-({[(3aR,5S,5aR,8aS,8bR)-2,2,7,7-Tétraméthyltétrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]méthyl}sulfanyl)-6,7-di(2-thiényl)-4(1H)-ptéridinone [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 695.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.9±3.0 kJ/mol
Flash Point: 374.6±34.3 °C
Index of Refraction: 1.790
Molar Refractivity: 148.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 6.00
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5224.73
ACD/KOC (pH 5.5): 15958.15
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5224.73
ACD/KOC (pH 7.4): 15958.15
Polar Surface Area: 195 Å2
Polarizability: 58.8±0.5 10-24cm3
Surface Tension: 67.4±7.0 dyne/cm
Molar Volume: 350.2±7.0 cm3

Click to predict properties on the Chemicalize site


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