ChemSpider 2D Image | 1-[(5xi)-beta-D-lyxo-Hexopyranosyluronosyl]-3-{1-hydroxy-4-[methyl(nitroso)amino]butyl}pyridinium | C16H23N3O8

1-[(5ξ)-β-D-lyxo-Hexopyranosyluronosyl]-3-{1-hydroxy-4-[methyl(nitroso)amino]butyl}pyridinium

  • Molecular FormulaC16H23N3O8
  • Average mass385.369 Da
  • Monoisotopic mass385.148529 Da
  • ChemSpider ID23977326

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

1-[(5ξ)-β-D-lyxo-Hexopyranosyluronosyl]-3-{1-hydroxy-4-[methyl(nitroso)amino]butyl}pyridinium [ACD/IUPAC Name]
1-[(5ξ)-β-D-lyxo-Hexopyranosyluronosyl]-3-{1-hydroxy-4-[methyl(nitroso)amino]butyl}pyridinium [German] [ACD/IUPAC Name]
1-[(5ξ)-β-D-lyxo-Hexopyranosyluronosyl]-3-{1-hydroxy-4-[méthyl(nitroso)amino]butyl}pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 1-[(5ξ)-β-D-lyxo-hexopyranuronosyl]-3-[1-hydroxy-4-(methylnitrosoamino)butyl]-, inner salt [ACD/Index Name]
350508-29-1 [RN]
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol N-?-D-Glucuronide
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol N-b-D-Glucuronide
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol N-β-D-Glucuronide

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -5.67
ACD/LogD (pH 5.5): -4.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 167 Å2
Polarizability:
Surface Tension:
Molar Volume:

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