compound 31 [PMID: 17963374]   

GtoPdb Ligand ID: 3152

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 13
Topological polar surface area 137.51
Molecular weight 376.12
XLogP 2.68
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCCCCC[S+](CC(P(=O)(O)O)P(=O)(O)[O-])C
Isomeric SMILES CCCCCCCCCC[S+](CC(P(=O)(O)O)P(=O)(O)[O-])C
InChI InChI=1S/C13H30O6P2S/c1-3-4-5-6-7-8-9-10-11-22(2)12-13(20(14,15)16)21(17,18)19/h13H,3-12H2,1-2H3,(H3-,14,15,16,17,18,19)
InChI Key RKGOJPTZXHKAKX-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
hydrogen {2-[decyl(methyl)sulfaniumyl]-1-phosphonoethyl}phosphonate
Database Links
ChEMBL Ligand CHEMBL237589
GtoPdb PubChem SID 135650357
PubChem CID 23730136
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