ChemSpider 2D Image | 2-Iodo-4-nitro-6-(((9-beta-D-ribofuranosyl-9H-purin-6-yl)thio)methyl)phenol | C17H16IN5O7S

2-Iodo-4-nitro-6-(((9-β-D-ribofuranosyl-9H-purin-6-yl)thio)methyl)phenol

  • Molecular FormulaC17H16IN5O7S
  • Average mass561.308 Da
  • Monoisotopic mass560.981506 Da
  • ChemSpider ID115535

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-Iodo-4-nitro-6-(((9-β-D-ribofuranosyl-9H-purin-6-yl)thio)methyl)phenol
6-[(2-Hydroxy-3-iod-5-nitrobenzyl)sulfanyl]-9-(β-D-ribofuranosyl)-9H-purin [German] [ACD/IUPAC Name]
6-[(2-Hydroxy-3-iodo-5-nitrobenzyl)sulfanyl]-9-(β-D-ribofuranosyl)-9H-purine [ACD/IUPAC Name]
6-[(2-Hydroxy-3-iodo-5-nitrobenzyl)sulfanyl]-9-(β-D-ribofuranosyl)-9H-purine [French] [ACD/IUPAC Name]
9H-Purine, 6-[[(2-hydroxy-3-iodo-5-nitrophenyl)methyl]thio]-9-β-D-ribofuranosyl- [ACD/Index Name]
Phenol, 2-iodo-4-nitro-6-(((9-β-D-ribofuranosyl-9H-purin-6-yl)thio)methyl)-
109982-34-5 [RN]
6-((2-hydroxy-3-iodo-5-nitrobenzyl)thio)-9-ribofuranosylpurine
IH-Nbmpr

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

Density: 2.2±0.1 g/cm3
Boiling Point: 809.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.3±3.0 kJ/mol
Flash Point: 443.1±37.1 °C
Index of Refraction: 1.883
Molar Refractivity: 114.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.45
ACD/LogD (pH 7.4): -1.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 205 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 97.0±7.0 dyne/cm
Molar Volume: 250.0±7.0 cm3

Click to predict properties on the Chemicalize site


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