compound 20 [PMID: 20299227]   Click here for help

GtoPdb Ligand ID: 3133

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 5
Rotatable bonds 10
Topological polar surface area 245.58
Molecular weight 472.01
XLogP -1.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(P(=O)(O)O)(P(=O)(O)O)CCCCOc1nonc1S(=O)(=O)c1ccccc1
Isomeric SMILES OC(P(=O)(O)O)(P(=O)(O)O)CCCCOc1nonc1S(=O)(=O)c1ccccc1
InChI InChI=1S/C13H18N2O11P2S/c16-13(27(17,18)19,28(20,21)22)8-4-5-9-25-11-12(15-26-14-11)29(23,24)10-6-2-1-3-7-10/h1-3,6-7,16H,4-5,8-9H2,(H2,17,18,19)(H2,20,21,22)
InChI Key PSWFNEHHRVMWEJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5-{[4-(benzenesulfonyl)-1,2,5-oxadiazol-3-yl]oxy}-1-hydroxy-1-phosphonopentyl)phosphonic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL1091856
GtoPdb PubChem SID 135649817
PubChem CID 46866079
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