ChemSpider 2D Image | 2-[(4-Bromo-4-oxo-1,2-butadien-1-yl)sulfanyl]adenosine 5'-(dihydrogen phosphate) | C14H15BrN5O8PS

2-[(4-Bromo-4-oxo-1,2-butadien-1-yl)sulfanyl]adenosine 5'-(dihydrogen phosphate)

  • Molecular FormulaC14H15BrN5O8PS
  • Average mass524.240 Da
  • Monoisotopic mass522.956238 Da
  • ChemSpider ID2338881

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

2-[(4-Brom-4-oxo-1,2-butadien-1-yl)sulfanyl]adenosin5'-(dihydrogenphosphat) [German] [ACD/IUPAC Name]
2-[(4-Bromo-4-oxo-1,2-butadien-1-yl)sulfanyl]adenosine 5'-(dihydrogen phosphate) [ACD/IUPAC Name]
2-[(4-Bromo-4-oxo-1,2-butadién-1-yl)sulfanyl]adénosine-5'-(dihydrogène phosphate) [French] [ACD/IUPAC Name]
Adenosine, 2-[(4-bromo-4-oxo-1,2-butadien-1-yl)thio]-, 5'-(dihydrogen phosphate) [ACD/Index Name]
124357-33-1 [RN]
2-((4-Bromo-2,3-dioxobutyl)thio)-adenosine 3'5'-cyclic monophosphate
2-((4-Bromo-2,3-dioxobutyl)thio)adenosine cyclic 3',5'-(hydrogen phosphate)
2-Bdb-tcamp
Adenosine, 2-((4-bromo-2,3-dioxobutyl)thio)-, cyclic 3',5'-(hydrogen phosphate)

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

Density: 2.2±0.1 g/cm3
Boiling Point: 940.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.3±3.0 kJ/mol
Flash Point: 522.4±37.1 °C
Index of Refraction: 1.830
Molar Refractivity: 104.6±0.5 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -0.22
ACD/LogD (pH 5.5): -4.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 238 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 108.6±7.0 dyne/cm
Molar Volume: 238.2±7.0 cm3

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