N,N'-diacetylchitobiose

Details

• Internal ID: d63b31e7-7a52-4d85-a3c9-5e14b414d60b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Amino sugars > Acylaminosugars
• IUPAC Name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES (Canonical): CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)O)NC(=O)C)O
• SMILES (Isomeric): CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O)O
• InChI: InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1
• InChI Key: CDOJPCSDOXYJJF-CBTAGEKQSA-N
• Popularity: 266 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈N₂O₁₁
• Molecular Weight: 424.40 g/mol
• Exact Mass: 424.16930971 g/mol
• Topological Polar Surface Area (TPSA): 207.00 Ų
• XlogP: -4.70

Synonyms

• diacetylchitobiose
• 35061-50-8
• CHEBI:28681
• 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-D-glucopyranose
• MFCD00077715
• (GlcNAc)2
• NN'-Diacetylchitobiose
• GlcNAc(b1-4)GlcNAc
• GlcNAc.beta.1-4GlcNAc
• GlcNAc-b-1,4-GlcNAc
• SCHEMBL619918
• CHEMBL1169569
• DTXSID70956505
• CDOJPCSDOXYJJF-CBTAGEKQSA-N
• 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-beta-D-glucopyranose
• N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• N,N'-Diacetylchitobiose, >=96% (HPLC)
• C01674
• D90263
• N,N inverted exclamation mark -Diacetylchitobiose
• Q27103835
• N_FULL_02000000000000_GS_3371
• 2-Deoxy-4-O-{2-deoxy-2-[(1-hydroxyethylidene)amino]hexopyranosyl}-2-[(1-hydroxyethylidene)amino]hexopyranose
• N-((3R,4R,5S,6R)-5-((2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-2,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)acetamide
• N-[2-[5-acetylamino-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihyrdoxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.82%	96.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.36%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	88.36%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.60%	99.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.22%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	85.70%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	84.28%	92.50%
CHEMBL2581	P07339	Cathepsin D	84.24%	98.95%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 439544
• LOTUS: LTS0158221
• wikiData: Q27103835