NE58027   

GtoPdb Ligand ID: 3154

Synonyms: NE 58027
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 6
Rotatable bonds 4
Topological polar surface area 166.94
Molecular weight 289.05
XLogP -2.94
No. Lipinski's rules broken 1
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/C7H17NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-3-1-2-4-8-6/h6,8-9H,1-5H2,(H2,10,11,12)(H2,13,14,15)
InChI Key GKUBJNUBGKBXKR-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[1-hydroxy-1-phosphono-2-(piperidin-2-yl)ethyl]phosphonic acid
Synonyms
NE 58027
Database Links
CAS Registry No. 116162-16-4 (source: Scifinder)
ChEMBL Ligand CHEMBL259729
GtoPdb PubChem SID 135650701
PubChem CID 14231197
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