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Search term: ABUGVBRDFWGJRD (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 9-(5-Deoxy-beta-D-ribofuranosyl)-2-[(2,4-dinitrophenyl)sulfanyl]-6-[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)oxy]-9H-purine | C16H17N6O17P3S

9-(5-Deoxy-β-D-ribofuranosyl)-2-[(2,4-dinitrophenyl)sulfanyl]-6-[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)oxy]-9H-purine

  • Molecular FormulaC16H17N6O17P3S
  • Average mass690.323 Da
  • Monoisotopic mass689.958374 Da
  • ChemSpider ID168233
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

9-(5-Deoxy-β-D-ribofuranosyl)-2-[(2,4-dinitrophenyl)sulfanyl]-6-[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)oxy]-9H-purine [ACD/IUPAC Name]
9-(5-Desoxy-β-D-ribofuranosyl)-2-[(2,4-dinitrophenyl)sulfanyl]-6-[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)oxy]-9H-purin [German] [ACD/IUPAC Name]
9-(5-Désoxy-β-D-ribofuranosyl)-2-[(2,4-dinitrophényl)sulfanyl]-6-[(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)oxy]-9H-purine [French] [ACD/IUPAC Name]
9H-Purine, 9-(5-deoxy-β-D-ribofuranosyl)-2-[(2,4-dinitrophenyl)thio]-6-[[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]oxy]- [ACD/Index Name]
(S-Dinitrophenyl)-6-mercaptopurine riboside triphosphate
(S-DINITROPHENYL)-6-MERCAPTOPURINE RIBOSIDE TRIPHOSPHONATE
51640-19-8 [RN]
DMRT

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

Density: 2.4±0.1 g/cm3
Boiling Point: 1063.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 163.1±3.0 kJ/mol
Flash Point: 596.8±37.1 °C
Index of Refraction: 1.883
Molar Refractivity: 131.9±0.5 cm3
#H bond acceptors: 23
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -2.32
ACD/LogD (pH 5.5): -9.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 399 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 161.2±7.0 dyne/cm
Molar Volume: 287.3±7.0 cm3

Click to predict properties on the Chemicalize site






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