N,N-DIMETHYL-N-ETHYLAMINO-2-DEOXY-2-D-GLUCOSE SULFATE

/static/temp/default.svg Search structure
Molecule Category Salt-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key XGRVNXNOXPPHMB-KZCZASCLSA-M
Smiles CC[N+](C)(C)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.OS(=O)(=O)[O-]
InChI
InChI=1S/C10H22NO5.H2O4S/c1-4-11(2,3)7-9(14)8(13)6(5-12)16-10(7)15;1-5(2,3)4/h6-10,12-15H,4-5H2,1-3H3;(H2,1,2,3,4)/q+1;/p-1/t6-,7-,8-,9-,10?;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H23NO9S
Molecular Weight 333.36
AlogP -2.84
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 90.15
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 16.0

Cross References

Resources Reference
ChEMBL CHEMBL2272085
PubChem 76326986
CONTENTS