ChemSpider 2D Image | 4-(Acetoxymethyl)-1-[(2R,3R)-2-(2,4-difluorophenyl)-2,3-dihydroxy-3-{2-oxo-3-[4-(1H-tetrazol-1-yl)phenyl]-1-imidazolidinyl}propyl]-1H-1,2,4-triazol-4-ium | C24H24F2N9O5

4-(Acetoxymethyl)-1-[(2R,3R)-2-(2,4-difluorophenyl)-2,3-dihydroxy-3-{2-oxo-3-[4-(1H-tetrazol-1-yl)phenyl]-1-imidazolidinyl}propyl]-1H-1,2,4-triazol-4-ium

  • Molecular FormulaC24H24F2N9O5
  • Average mass556.501 Da
  • Monoisotopic mass556.186279 Da
  • ChemSpider ID424469
  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1H-1,2,4-Triazolium, 4-[(acetyloxy)methyl]-1-[(2R,3R)-2-(2,4-difluorophenyl)-2,3-dihydroxy-3-[2-oxo-3-[4-(1H-tetrazol-1-yl)phenyl]-1-imidazolidinyl]propyl]- [ACD/Index Name]
4-(Acetoxymethyl)-1-[(2R,3R)-2-(2,4-difluorophenyl)-2,3-dihydroxy-3-{2-oxo-3-[4-(1H-tetrazol-1-yl)phenyl]-1-imidazolidinyl}propyl]-1H-1,2,4-triazol-4-ium [ACD/IUPAC Name]
4-(Acétoxyméthyl)-1-[(2R,3R)-2-(2,4-difluorophényl)-2,3-dihydroxy-3-{2-oxo-3-[4-(1H-tétrazol-1-yl)phényl]-1-imidazolidinyl}propyl]-1H-1,2,4-triazol-4-ium [French] [ACD/IUPAC Name]
4-(Acetoxymethyl)-1-[(2R,3R)-2-(2,4-difluorphenyl)-2,3-dihydroxy-3-{2-oxo-3-[4-(1H-tetrazol-1-yl)phenyl]-1-imidazolidinyl}propyl]-1H-1,2,4-triazol-4-ium [German] [ACD/IUPAC Name]
Prodrug of TAK-456

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

AIDS105570 [DBID]
AIDS-105570 [DBID]
TAK-457 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 156 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site






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