NE10575   

GtoPdb Ligand ID: 3184

Synonyms: NE 10575 | NE-10575
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 5
Rotatable bonds 4
Topological polar surface area 158.79
Molecular weight 298.02
XLogP -1.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES C[n+]1cccc(c1)CC(P(=O)(O)O)(P(=O)(O)O)O
Isomeric SMILES C[n+]1cccc(c1)CC(P(=O)(O)O)(P(=O)(O)O)O
InChI InChI=1S/C8H13NO7P2/c1-9-4-2-3-7(6-9)5-8(10,17(11,12)13)18(14,15)16/h2-4,6,10H,5H2,1H3,(H3-,11,12,13,14,15,16)/p+1
InChI Key BBNRLGQPSIXFHZ-UHFFFAOYSA-O
Classification
Compound class Synthetic organic
IUPAC Name
3-(2-hydroxy-2,2-diphosphonoethyl)-1-methylpyridin-1-ium
Synonyms
NE 10575 | NE-10575
Database Links
CAS Registry No. 154618-13-0 (source: Scifinder)
ChEMBL Ligand CHEMBL99553
GtoPdb PubChem SID 135650696
PubChem CID 9847474
RCSB PDB Ligand UNR
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