ChemSpider 2D Image | 8-[(4-Bromo-2,3-dioxobutyl)sulfanyl]adenosine 5'-(tetrahydrogen triphosphate) | C14H19BrN5O15P3S

8-[(4-Bromo-2,3-dioxobutyl)sulfanyl]adenosine 5'-(tetrahydrogen triphosphate)

  • Molecular FormulaC14H19BrN5O15P3S
  • Average mass702.215 Da
  • Monoisotopic mass700.899475 Da
  • ChemSpider ID2340109
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

8-[(4-Brom-2,3-dioxobutyl)sulfanyl]adenosin5'-(tetrahydrogentriphosphat) [German] [ACD/IUPAC Name]
8-[(4-Bromo-2,3-dioxobutyl)sulfanyl]adenosine 5'-(tetrahydrogen triphosphate) [ACD/IUPAC Name]
8-[(4-Bromo-2,3-dioxobutyl)sulfanyl]adénosine-5'-(tétrahydrogène triphosphate) [French] [ACD/IUPAC Name]
Adenosine, 8-[(4-bromo-2,3-dioxobutyl)thio]-, 5'-(tetrahydrogen triphosphate) [ACD/Index Name]
(((2R,3S,4R,5R)-5-(6-Amino-8-((4-bromo-2,3-dioxobutyl)thio)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)triphosphoric acid
115678-79-0 [RN]
8-((4-Bromo-2,3-dioxobutyl)thio)adenosine 5'-triphosphate
8-Bdb-tatp
Adenosine 5'-(tetrahydrogentriphosphate), 8-((4-bromo-2,3-dioxobutyl)thio)-

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

Density: 2.5±0.1 g/cm3
Boiling Point: 999.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 152.8±3.0 kJ/mol
Flash Point: 558.5±37.1 °C
Index of Refraction: 1.861
Molar Refractivity: 125.3±0.5 cm3
#H bond acceptors: 20
#H bond donors: 8
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -4.98
ACD/LogD (pH 5.5): -11.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 368 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 154.4±7.0 dyne/cm
Molar Volume: 278.0±7.0 cm3

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