D-glucosamine   

GtoPdb Ligand ID: 4535

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 5
Rotatable bonds 1
Topological polar surface area 116.17
Molecular weight 179.08
XLogP -1.76
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC1OC(O)C(C(C1O)O)N
Isomeric SMILES OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)N
InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
InChI Key MSWZFWKMSRAUBD-QZABAPFNSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
Database Links
CAS Registry No. 14257-69-3 (source: Scifinder)
ChEBI CHEBI:28393
ChEMBL Ligand CHEMBL234432
GtoPdb PubChem SID 178101256
PubChem CID 441477
RCSB PDB Ligand GCS
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