NE97220   

GtoPdb Ligand ID: 3171

Synonyms: CGA 103586 | NE 97220 | Q 332
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 159.6
Molecular weight 282.02
XLogP -2.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O
Isomeric SMILES Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O
InChI InChI=1S/C7H12N2O6P2/c1-5-3-2-4-8-6(5)9-7(16(10,11)12)17(13,14)15/h2-4,7H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)
InChI Key NAIJOBGUXRHQJW-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
{[(3-methylpyridin-2-yl)amino](phosphono)methyl}phosphonic acid
Synonyms
CGA 103586 | NE 97220 | Q 332
Database Links
CAS Registry No. 70010-76-3 (source: Scifinder)
ChEMBL Ligand CHEMBL55140
GtoPdb PubChem SID 135650704
PubChem CID 5276531
RCSB PDB Ligand 3YQ
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Search UniChem for chemical match using the InChIKey NAIJOBGUXRHQJW-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone NAIJOBGUXRHQJW