N-Acetyl-D-Galactosamine 6-Sulfate

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as acylaminosugars. These are organic compounds containing a sugar linked to a chain through N-acyl group.

Acylaminosugars

Organic compounds

Organooxygen compounds

Carbohydrates and carbohydrate conjugates

Aminosaccharides

Calculated Property

kind Value Source
logP -2 ALOGPS
logS -0.83 ALOGPS
Water Solubility 4.45e+01 g/l ALOGPS
logP -5.1 ChemAxon
IUPAC Name {[(2R,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy}sulfonic acid ChemAxon
Traditional IUPAC Name β-D-GalpNAc6S ChemAxon
Molecular Weight 301.271 ChemAxon
Monoisotopic Weight 301.046751773 ChemAxon
SMILES CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O ChemAxon
Molecular Formula C8H15NO9S ChemAxon
InChI InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1 ChemAxon
InChIKey InChIKey=WJFVEEAIYIOATH-JAJWTYFOSA-N ChemAxon
Polar Surface Area (PSA) 162.62 ChemAxon
Refractivity 57.02 ChemAxon
Polarizability 26.66 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 8 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) -2 ChemAxon
pKa (strongest basic) -0.76 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Chondroitinase-AC : in Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)
  • Hyaluronate lyase : in Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)