NE58062   

GtoPdb Ligand ID: 3166

Synonyms: NE 58062
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 159.07
Molecular weight 286.05
XLogP -2.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC1CCCN=C1NC(P(=O)(O)O)P(=O)(O)O
Isomeric SMILES CC1CCCN=C1NC(P(=O)(O)O)P(=O)(O)O
InChI InChI=1S/C7H16N2O6P2/c1-5-3-2-4-8-6(5)9-7(16(10,11)12)17(13,14)15/h5,7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)
InChI Key XUCBNFJYKWKAMN-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
{[(3-methyl-3,4,5,6-tetrahydropyridin-2-yl)amino](phosphono)methyl}phosphonic acid
Synonyms
NE 58062
Database Links
CAS Registry No. 117591-73-8 (source: Scifinder)
ChEMBL Ligand CHEMBL408608
GtoPdb PubChem SID 135650703
PubChem CID 15230201
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