ChemSpider 2D Image | bromo-deaza-SAH | C15H20BrN5O5S

bromo-deaza-SAH

  • Molecular FormulaC15H20BrN5O5S
  • Average mass462.319 Da
  • Monoisotopic mass461.036835 Da
  • ChemSpider ID26329021

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S)-2-Amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-brom-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}sulfanyl)butansäure [German] [ACD/IUPAC Name]
(2S)-2-Amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydro-2-furanyl]methyl}sulfanyl)butanoic acid [ACD/IUPAC Name]
Acide (2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(4-amino-5-bromo-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytétrahydro-2-furanyl]méthyl}sulfanyl)butanoïque [French] [ACD/IUPAC Name]
bromo-deaza-SAH
(2s)-2-Amino-4-({[(2s,3s,4r,5r)-5-(4-Amino-5-Bromo-7h-Pyrrolo[2,3-D]pyrimidin-7-Yl)-3,4-Dihydroxytetrahydrofuran-2-Yl]methyl}sulfanyl)butanoic Acid (Non-Preferred Name)
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
SX0

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

Density: 2.1±0.1 g/cm3
Boiling Point: 801.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.3±3.0 kJ/mol
Flash Point: 438.8±34.3 °C
Index of Refraction: 1.822
Molar Refractivity: 98.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.89
ACD/LogD (pH 5.5): -2.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 195 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 89.6±7.0 dyne/cm
Molar Volume: 224.9±7.0 cm3

Click to predict properties on the Chemicalize site


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