ChemSpider 2D Image | 6-[(4-Bromo-2,3-dioxobutyl)sulfanyl]-9-(5-O-phosphono-alpha-D-ribofuranosyl)-9H-purine | C14H16BrN4O9PS

6-[(4-Bromo-2,3-dioxobutyl)sulfanyl]-9-(5-O-phosphono-α-D-ribofuranosyl)-9H-purine

  • Molecular FormulaC14H16BrN4O9PS
  • Average mass527.241 Da
  • Monoisotopic mass525.955872 Da
  • ChemSpider ID128915

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

6-[(4-Brom-2,3-dioxobutyl)sulfanyl]-9-(5-O-phosphono-α-D-ribofuranosyl)-9H-purin [German] [ACD/IUPAC Name]
6-[(4-Bromo-2,3-dioxobutyl)sulfanyl]-9-(5-O-phosphono-α-D-ribofuranosyl)-9H-purine [ACD/IUPAC Name]
6-[(4-Bromo-2,3-dioxobutyl)sulfanyl]-9-(5-O-phosphono-α-D-ribofuranosyl)-9H-purine [French] [ACD/IUPAC Name]
9H-Purine, 6-[(4-bromo-2,3-dioxobutyl)thio]-9-(5-O-phosphono-α-D-ribofuranosyl)- [ACD/Index Name]
1-Bromo-4-((9-(5-O-phosphono-β-D-ribofuranosyl)-9H-purin-6-yl)thio)-2,3-butanedione
1-Bromo-4-((9-(5-O-phosphono-β-D-tribofuranosyl)-9H-purin-6-yl)thio)-2,3-butanedione
2,3-Butanedione, 1-bromo-4-((9-(5-O-phosphono-β-D-ribofuranosyl)-9H-purin-6-yl)thio)-
2,3-Butanedione, 1-bromo-4-((9-(5-O-phosphono-β-D-tribofuranosyl)-9H-purin-6-yl)thio)-
5'-Inosinic acid, 6-S-(4-bromo-2,3-dioxobutyl)-6-thio-
6-(6-(4-Bromo-2,3-dioxobutyl)thio)deaminoadenosine 5'-monophosphate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.2±0.1 g/cm3
Boiling Point: 802.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.4±3.0 kJ/mol
Flash Point: 439.2±37.1 °C
Index of Refraction: 1.816
Molar Refractivity: 103.5±0.5 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.17
ACD/LogD (pH 5.5): -4.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 229 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 106.8±7.0 dyne/cm
Molar Volume: 238.7±7.0 cm3

Click to predict properties on the Chemicalize site


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