ChemSpider 2D Image | [(2S,3S,5R)-5-{6-Amino-2-[(3-bromo-2-oxopropyl)sulfanyl]-9H-purin-9-yl}-3-hydroxytetrahydro-2-furanyl]methylene bis[dihydrogen (phosphate)] | C13H18BrN5O11P2S

[(2S,3S,5R)-5-{6-Amino-2-[(3-bromo-2-oxopropyl)sulfanyl]-9H-purin-9-yl}-3-hydroxytetrahydro-2-furanyl]methylene bis[dihydrogen (phosphate)]

  • Molecular FormulaC13H18BrN5O11P2S
  • Average mass594.225 Da
  • Monoisotopic mass592.938232 Da
  • ChemSpider ID2339972
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

[(2S,3S,5R)-5-{6-Amino-2-[(3-brom-2-oxopropyl)sulfanyl]-9H-purin-9-yl}-3-hydroxytetrahydro-2-furanyl]methylenbis[dihydrogen(phosphat)] [German] [ACD/IUPAC Name]
[(2S,3S,5R)-5-{6-Amino-2-[(3-bromo-2-oxopropyl)sulfanyl]-9H-purin-9-yl}-3-hydroxytetrahydro-2-furanyl]methylene bis[dihydrogen (phosphate)] [ACD/IUPAC Name]
Bis[dihydrogéno(phosphate)] de [(2S,3S,5R)-5-{6-amino-2-[(3-bromo-2-oxopropyl)sulfanyl]-9H-purin-9-yl}-3-hydroxytétrahydro-2-furanyl]méthylène [French] [ACD/IUPAC Name]
110356-02-0 [RN]
2-((3-bromo-2-oxopropyl)thio)adenosine 2',5'-bisphosphate
2'-Adenylic acid, 2-((3-bromo-2-oxopropyl)thio)-, 5'-(dihydrogen phosphate)
Bop-tabp

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

Density: 2.4±0.1 g/cm3
Boiling Point: 1013.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 155.0±3.0 kJ/mol
Flash Point: 566.6±37.1 °C
Index of Refraction: 1.863
Molar Refractivity: 109.9±0.5 cm3
#H bond acceptors: 16
#H bond donors: 7
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 0.60
ACD/LogD (pH 5.5): -7.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 295 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 137.0±7.0 dyne/cm
Molar Volume: 243.4±7.0 cm3

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