compound 5e [PMID: 17975902]   

GtoPdb Ligand ID: 3169

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 4
Topological polar surface area 147.57
Molecular weight 285
XLogP -2.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OP(=O)(C(P(=O)(O)O)(Cc1cccnc1)F)O
Isomeric SMILES OP(=O)(C(P(=O)(O)O)(Cc1cccnc1)F)O
InChI InChI=1S/C7H10FNO6P2/c8-7(16(10,11)12,17(13,14)15)4-6-2-1-3-9-5-6/h1-3,5H,4H2,(H2,10,11,12)(H2,13,14,15)
InChI Key HHDUHWLBPDOLIL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[1-fluoro-1-phosphono-2-(pyridin-3-yl)ethyl]phosphonic acid
Database Links
ChEMBL Ligand CHEMBL437758
GtoPdb PubChem SID 135649662
PubChem CID 12066684
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