ChemSpider 2D Image | 2-{(9aR)-9a-[(1R)-1-Hydroxyethyl]-2,7-dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl}ethyl trihydrogen diphosphate | C14H22N4O8P2S

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

  • Molecular FormulaC14H22N4O8P2S
  • Average mass468.359 Da
  • Monoisotopic mass468.063354 Da
  • ChemSpider ID26329982

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-{(9aR)-9a-[(1R)-1-Hydroxyethyl]-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)-9a-[(1R)-1-Hydroxyethyl]-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-9a-[(1R)-1-hydroxyethyl]-2,7-dimethyl-5H-pyrimido[4,5-d]thiazolo[3,2-a]pyrimidin-8-yl]ethyl] ester [ACD/Index Name]
Trihydrogénodiphosphate de 2-{(9aR)-9a-[(1R)-1-hydroxyéthyl]-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]
[hydroxy(2-[(3R)-3-[(1R)-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.0³,⁷]trideca-1(13),5,9,11-tetraen-5-yl]ethoxy)phosphoryl]oxyphosphonic acid
{[hydroxy({2-[(3R)-3-[(1R)-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetraazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl]ethoxy})phosphoryl]oxy}phosphonic acid

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

Density: 1.7±0.1 g/cm3
Boiling Point: 770.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.7±3.0 kJ/mol
Flash Point: 420.0±35.7 °C
Index of Refraction: 1.666
Molar Refractivity: 102.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -4.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 219 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 96.5±5.0 dyne/cm
Molar Volume: 276.2±5.0 cm3

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