ChemSpider 2D Image | 2-ethylbutyl (2S)-2-{[(S)-[(2R,3S,4R,5R)-5-{4-aminopyrrolo[1,2-b]pyridazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy(phenoxy)phosphoryl]amino}propanoate | C28H36N5O8P

2-ethylbutyl (2S)-2-{[(S)-[(2R,3S,4R,5R)-5-{4-aminopyrrolo[1,2-b]pyridazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy(phenoxy)phosphoryl]amino}propanoate

  • Molecular FormulaC28H36N5O8P
  • Average mass601.588 Da
  • Monoisotopic mass601.230164 Da
  • ChemSpider ID128946695

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(4-Aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxytétrahydro-2-furanyl]méthoxy}(phénoxy)phosphoryl]amino}propanoate de 2-éthylbutyle (non-preferred name) [French] [ACD/IUPAC Name]
1809249-37-3 [RN]
2-ethylbutyl (2S)-2-{[(S)-[(2R,3S,4R,5R)-5-{4-aminopyrrolo[1,2-b]pyridazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy(phenoxy)phosphoryl]amino}propanoate
2-Ethylbutyl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(phenoxy)phosphoryl]amino}propanoate (non-preferred name) [ACD/IUPAC Name]
2-ethylbutyl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-{4-aminopyrrolo[1,2-b]pyridazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate
2-Ethylbutyl-(2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyan-3,4-dihydroxytetrahydro-2-furanyl]methoxy}(phenoxy)phosphoryl]amino}propanoat (non-preferred name) [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.638
Molar Refractivity: 151.1±0.5 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 3.44
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.63
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 3.32
ACD/KOC (pH 7.4): 51.35
Polar Surface Area: 200 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 59.6±7.0 dyne/cm
Molar Volume: 420.4±7.0 cm3

Click to predict properties on the Chemicalize site


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