ChemSpider 2D Image | (2S)-3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-1,2-propanediyl dinicotinate | C22H20N6O6

(2S)-3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-1,2-propanediyl dinicotinate

  • Molecular FormulaC22H20N6O6
  • Average mass464.431 Da
  • Monoisotopic mass464.144440 Da
  • ChemSpider ID32789725

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-1,2-propandiyl-dinicotinat [German] [ACD/IUPAC Name]
(2S)-3-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-1,2-propanediyl dinicotinate [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, (1S)-2-[(3-pyridinylcarbonyl)oxy]-1-[(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)methyl]ethyl ester [ACD/Index Name]
Dinicotinate de (2S)-3-(1,3-diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl)-1,2-propanediyle [French] [ACD/IUPAC Name]
17692-30-7 [RN]
241-682-1 [EINECS]
diniprofylline
UNII-2F70GCU00A

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

66W5X5JEP1 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 735.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 107.3±3.0 kJ/mol
Flash Point: 398.6±35.7 °C
Index of Refraction: 1.680
Molar Refractivity: 120.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.31
ACD/KOC (pH 5.5): 184.64
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.38
ACD/KOC (pH 7.4): 185.75
Polar Surface Area: 137 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 61.1±7.0 dyne/cm
Molar Volume: 319.2±7.0 cm3

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