NE58018   

GtoPdb Ligand ID: 3168

Synonyms: NE 58018 | NE-58018
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 5
Rotatable bonds 4
Topological polar surface area 167.8
Molecular weight 283
XLogP -3.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OP(=O)(C(P(=O)(O)O)(Cc1ccccn1)O)O
Isomeric SMILES OP(=O)(C(P(=O)(O)O)(Cc1ccccn1)O)O
InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-3-1-2-4-8-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15)
InChI Key XXNASZAYANFLID-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[1-hydroxy-1-phosphono-2-(pyridin-2-yl)ethyl]phosphonic acid
Synonyms
NE 58018 | NE-58018
Database Links
CAS Registry No. 105462-23-5 (source: Scifinder)
ChEMBL Ligand CHEMBL434024
GtoPdb PubChem SID 135650700
PubChem CID 405372
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