α-MDG   Click here for help

GtoPdb Ligand ID: 4640

Synonyms: α-methyl-D-glucose pyranoside | methyl α-D-glucopyranoside
PDB Ligand
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 2
Topological polar surface area 99.38
Molecular weight 194.08
XLogP -1.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC1OC(CO)C(C(C1O)O)O
Isomeric SMILES CO[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7+/m1/s1
InChI Key HOVAGTYPODGVJG-ZFYZTMLRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
Synonyms Click here for help
α-methyl-D-glucose pyranoside | methyl α-D-glucopyranoside
Database Links Click here for help
CAS Registry No. 97-30-3 (source: Scifinder)
ChEBI CHEBI:320061
ChEMBL Ligand CHEMBL131853
GtoPdb PubChem SID 178101358
PubChem CID 64947
RCSB PDB Ligand GYP
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