octyl thiophosphatidic acid   Click here for help

GtoPdb Ligand ID: 6995

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 20
Topological polar surface area 110.05
Molecular weight 412.24
XLogP 7.13
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCOCC(COP(=S)(O)O)OCCCCCCCC
Isomeric SMILES CCCCCCCCOC[C@@H](COP(=S)(O)O)OCCCCCCCC
InChI InChI=1S/C19H41O5PS/c1-3-5-7-9-11-13-15-22-17-19(18-24-25(20,21)26)23-16-14-12-10-8-6-4-2/h19H,3-18H2,1-2H3,(H2,20,21,26)/t19-/m0/s1
InChI Key PLCCQSPJUXGEHV-IBGZPJMESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(2S)-2,3-dioctoxypropoxy]-dihydroxy-sulfanylidene-$l^{5}-phosphane
Database Links Click here for help
ChEMBL Ligand CHEMBL427017
GtoPdb PubChem SID 178103574
PubChem CID 44407389
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