[1-bromo-(3S)-hydrox-4-(palmitoyloxy)butyl]phosphate   

GtoPdb Ligand ID: 6991

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 21
Topological polar surface area 102.87
Molecular weight 508.16
XLogP 7.22
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCCCCCCCCCCC(=O)OCC(CC(P(=O)(O[Na])O)Br)O
Isomeric SMILES CCCCCCCCCCCCCCCC(=O)OC[C@H](CC(P(=O)(O[Na])O)Br)O
InChI InChI=1S/C20H40BrO6P.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(23)27-17-18(22)16-19(21)28(24,25)26;/h18-19,22H,2-17H2,1H3,(H2,24,25,26);/q;+1/p-1/t18-,19?;/m0./s1
InChI Key XCUPLWPVEJCIBO-HMEPSURWSA-M
Classification
Compound class Synthetic organic
IUPAC Name
sodium;[(3S)-1-bromo-4-hexadecanoyloxy-3-hydroxybutyl]-hydroxyphosphinate
Database Links
GtoPdb PubChem SID 178103570
PubChem CID 23682233
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