ChemSpider 2D Image | 5-[(4-Bromo-2,3-dioxobutyl)sulfanyl]-3-(2,5-di-O-phosphono-beta-D-ribofuranosyl)-3H-imidazo[2,1-i]purine | C16H18BrN5O12P2S

5-[(4-Bromo-2,3-dioxobutyl)sulfanyl]-3-(2,5-di-O-phosphono-β-D-ribofuranosyl)-3H-imidazo[2,1-i]purine

  • Molecular FormulaC16H18BrN5O12P2S
  • Average mass646.257 Da
  • Monoisotopic mass644.933105 Da
  • ChemSpider ID2299940

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

3H-Imidazo[2,1-i]purine, 5-[(4-bromo-2,3-dioxobutyl)thio]-3-(2,5-di-O-phosphono-β-D-ribofuranosyl)- [ACD/Index Name]
5-[(4-Brom-2,3-dioxobutyl)sulfanyl]-3-(2,5-di-O-phosphono-β-D-ribofuranosyl)-3H-imidazo[2,1-i]purin [German] [ACD/IUPAC Name]
5-[(4-Bromo-2,3-dioxobutyl)sulfanyl]-3-(2,5-di-O-phosphono-β-D-ribofuranosyl)-3H-imidazo[2,1-i]purine [ACD/IUPAC Name]
5-[(4-Bromo-2,3-dioxobutyl)sulfanyl]-3-(2,5-di-O-phosphono-β-D-ribofuranosyl)-3H-imidazo[2,1-i]purine [French] [ACD/IUPAC Name]
2-((4-Bromo-2,3-dioxobutyl)thio)-1,N(6)-ethenoadenosine 2',5'-bisphosphate
2,3-Butanedione, 1-bromo-4-((3-(2,5-di-O-phosphono-β-D-ribofuranosyl)-3H-imidazo(2,1-i)purin-5-yl)thio)-
98088-69-8 [RN]
Bdb-T-ε-ADP

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

Density: 2.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.865
Molar Refractivity: 124.1±0.5 cm3
#H bond acceptors: 17
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -2.00
ACD/LogD (pH 5.5): -8.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 290 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 130.3±7.0 dyne/cm
Molar Volume: 274.3±7.0 cm3

Click to predict properties on the Chemicalize site


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