Compound class:
Metabolite
|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
9
|
Hydrogen bond donors
|
6
|
Rotatable bonds
|
3
|
Topological polar surface area
|
166.72
|
Molecular weight
|
260.03
|
XLogP
|
-3.35
|
No. Lipinski's rules broken
|
1
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
OC1OC(COP(=O)(O)O)C(C(C1O)O)O
|
Isomeric SMILES
|
OC1O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@H]1O)O)O
|
InChI
|
InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1
|
InChI Key
|
NBSCHQHZLSJFNQ-GASJEMHNSA-N
|
Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
|
|