ChemSpider 2D Image | 3-{(1R,2S,3S,4R,5S)-5-Amino-2-[(3-amino-3-deoxy-alpha-L-glucopyranosyl)oxy]-4-[(6-amino-6-deoxy-alpha-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl}-1-(4-aminobutyl)-1-hydroxyurea | C23H46N6O13

3-{(1R,2S,3S,4R,5S)-5-Amino-2-[(3-amino-3-deoxy-α-L-glucopyranosyl)oxy]-4-[(6-amino-6-deoxy-α-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl}-1-(4-aminobutyl)-1-hydroxyurea

  • Molecular FormulaC23H46N6O13
  • Average mass614.644 Da
  • Monoisotopic mass614.312256 Da
  • ChemSpider ID10140512

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

3-{(1R,2S,3S,4R,5S)-5-Amino-2-[(3-amino-3-deoxy-α-L-glucopyranosyl)oxy]-4-[(6-amino-6-deoxy-α-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl}-1-(4-aminobutyl)-1-hydroxyurea [ACD/IUPAC Name]
3-{(1R,2S,3S,4R,5S)-5-Amino-2-[(3-amino-3-desoxy-α-L-glucopyranosyl)oxy]-4-[(6-amino-6-desoxy-α-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl}-1-(4-aminobutyl)-1-hydroxyharnstoff [German] [ACD/IUPAC Name]
3-{(1R,2S,3S,4R,5S)-5-Amino-2-[(3-amino-3-désoxy-α-L-glucopyranosyl)oxy]-4-[(6-amino-6-désoxy-α-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl}-1-(4-aminobutyl)-1-hydroxyurée [French] [ACD/IUPAC Name]
Urea, N'-[(1R,2S,3S,4R,5S)-5-amino-2-[(3-amino-3-deoxy-α-L-glucopyranosyl)oxy]-4-[(6-amino-6-deoxy-α-D-glucopyranosyl)oxy]-3-hydroxycyclohexyl]-N-(4-aminobutyl)-N-hydroxy- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.667
Molar Refractivity: 143.5±0.4 cm3
#H bond acceptors: 19
#H bond donors: 17
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -3.04
ACD/LogD (pH 5.5): -10.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 335 Å2
Polarizability: 56.9±0.5 10-24cm3
Surface Tension: 103.1±5.0 dyne/cm
Molar Volume: 385.6±5.0 cm3

Click to predict properties on the Chemicalize site


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