ChemSpider 2D Image | 2-[(9aR)-2,7-Dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl]ethyl trihydrogen diphosphate | C12H18N4O7P2S

2-[(9aR)-2,7-Dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl]ethyl trihydrogen diphosphate

  • Molecular FormulaC12H18N4O7P2S
  • Average mass424.306 Da
  • Monoisotopic mass424.037140 Da
  • ChemSpider ID25058623
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

2-[(9aR)-2,7-Dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl]ethyl trihydrogen diphosphate [ACD/IUPAC Name]
2-[(9aR)-2,7-Dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl]ethyltrihydrogendiphosphat [German] [ACD/IUPAC Name]
Diphosphoric acid, mono[2-[(9aR)-9a,10-dihydro-2,7-dimethyl-5H-pyrimido[4,5-d]thiazolo[3,2-a]pyrimidin-8-yl]ethyl] ester [ACD/Index Name]
Trihydrogénodiphosphate de 2-[(9aR)-2,7-diméthyl-9a,10-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl]éthyle [French] [ACD/IUPAC Name]
HTD

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

Density: 1.7±0.1 g/cm3
Boiling Point: 740.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.4±3.0 kJ/mol
Flash Point: 401.8±35.7 °C
Index of Refraction: 1.669
Molar Refractivity: 91.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.25
ACD/LogD (pH 5.5): -4.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 199 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 96.8±5.0 dyne/cm
Molar Volume: 246.2±5.0 cm3

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