ChemSpider 2D Image | 9H-Purine, 6-((2,4-dinitrophenyl)thio)-9-(5-O-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-D-ribofuranosyl)- | C16H17N6O17P3S

9H-Purine, 6-((2,4-dinitrophenyl)thio)-9-(5-O-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-β-D-ribofuranosyl)-

  • Molecular FormulaC16H17N6O17P3S
  • Average mass690.323 Da
  • Monoisotopic mass689.958374 Da
  • ChemSpider ID19993689

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

6-[(2,4-Dinitrophenyl)sulfanyl]-9-[5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-ribofuranosyl]-9H-purin [German] [ACD/IUPAC Name]
6-[(2,4-Dinitrophenyl)sulfanyl]-9-[5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-ribofuranosyl]-9H-purine [ACD/IUPAC Name]
6-[(2,4-Dinitrophényl)sulfanyl]-9-[5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-ribofuranosyl]-9H-purine [French] [ACD/IUPAC Name]
9H-Purine, 6-((2,4-dinitrophenyl)thio)-9-(5-O-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-β-D-ribofuranosyl)-
9H-Purine, 6-[(2,4-dinitrophenyl)thio]-9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-β-D-ribofuranosyl]- [ACD/Index Name]

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

Density: 2.4±0.1 g/cm3
Boiling Point: 1025.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 157.0±3.0 kJ/mol
Flash Point: 574.1±37.1 °C
Index of Refraction: 1.881
Molar Refractivity: 132.1±0.5 cm3
#H bond acceptors: 23
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -2.00
ACD/LogD (pH 5.5): -9.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 399 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 164.0±7.0 dyne/cm
Molar Volume: 288.2±7.0 cm3

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