(2S,3R)-3-((2S,3S,4R,5R,6S)-3-acetamido-4-((2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-6-(((2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-5-hydroxyoxan-2-yl)oxy-2-aminobutanoic acid
Basic information
- CAS
1304646-03-4- Standard SMILES
CC(=O)N[C@@H]1[C@H](OC[C@@H]2O[C@H](O[C@H](C)[C@H](N)C(=O)O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3NC(C)=O)[C@H]2O)O[C@@H](CO)[C@@H](O)[C@@H]1O- InChIKey
HWIHOSGHOVCLLL-NQHHJXOOSA-N- Molecular formula
- C28H48N4O18
- Average molar mass
- 728.7 g/mol
- Monoisotopic mass
- 728.29636069
Names & identifiers
- Preferred name
- (2S,3R)-3-((2S,3S,4R,5R,6S)-3-acetamido-4-((2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-6-(((2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-5-hydroxyoxan-2-yl)oxy-2-aminobutanoic acid
- IUPAC
- (2S,3R)-3-[(2S,3S,4R,5R,6S)-3-acetamido-4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-aminobutanoic acid
- English name
- GlcNAc beta(1-3)[GlcNAc beta(1-6)]GalNAc-alpha-Thr
- Molecular formula
- C28H48N4O18
- Molecular weight
- 728.7
Names & synonyms
1304646-03-4DTXSID50693688(2S,3R)-3-[(2S,3S,4R,5R,6S)-3-acetamido-4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-aminobutanoic acid(2S,3R)-3-((2S,3S,4R,5R,6S)-3-acetamido-4-((2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-6-(((2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-5-hydroxyoxan-2-yl)oxy-2-aminobutanoic acidRefChem:1049980DTXCID90644437GlcNAc beta(1-3)[GlcNAc beta(1-6)]GalNAc-alpha-ThrC28H48N4O18G0342D90750(2S,3R)-3-[(2S,3S,4R,5R,6S)-3-acetamido-4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-5-hydroxy-tetrahydropyran-2-yl]oxy-2-amino-butanoic acid
Properties
Computed structural properties
- XLogP
- -9
- Topological polar surface area
- 348 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 14
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,170
Physicochemical properties
- Boiling point
- 1182.425 · 1182.425±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.56 · 1.560±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 0 °C · <0°C
- form
- powder to crystal
- pka
- 2.076 · 2.076±0.10(predicted)
- color
- White to Almost white
- HS Code
- 2940 · 2940.00.6000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2940.00.6000
Chemistry & industry
Applications
UsesGlcNAcβ(1-3)[GlcNAcβ(1-6)]GalNAc-α-Thr is a biochemical reagent that can be used as a biological material or organic compound for life science related research.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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