ChemSpider 2D Image | 2-(Methylsulfanyl)-7-(5-O-phosphono-beta-D-ribofuranosyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one | C12H16N3O8PS

2-(Methylsulfanyl)-7-(5-O-phosphono-β-D-ribofuranosyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

  • Molecular FormulaC12H16N3O8PS
  • Average mass393.310 Da
  • Monoisotopic mass393.039581 Da
  • ChemSpider ID57523437

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-(Methylsulfanyl)-7-(5-O-phosphono-β-D-ribofuranosyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
2-(Methylsulfanyl)-7-(5-O-phosphono-β-D-ribofuranosyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one [ACD/IUPAC Name]
2-(Méthylsulfanyl)-7-(5-O-phosphono-β-D-ribofuranosyl)-1,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrrolo[2,3-d]pyrimidin-4-one, 1,7-dihydro-2-(methylthio)-7-(5-O-phosphono-β-D-ribofuranosyl)- [ACD/Index Name]
88357-67-9 [RN]
Poly(2-methylthio-7-deazainosinic acid)

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

Density: 2.1±0.1 g/cm3
Boiling Point: 763.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.7±3.0 kJ/mol
Flash Point: 415.6±35.7 °C
Index of Refraction: 1.812
Molar Refractivity: 82.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.28
ACD/LogD (pH 5.5): -4.75
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 198 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 106.0±7.0 dyne/cm
Molar Volume: 191.2±7.0 cm3

Click to predict properties on the Chemicalize site


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