CV-3988   Click here for help

GtoPdb Ligand ID: 6079

Synonyms: CV 3988 | CV3988
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 29
Topological polar surface area 148.08
Molecular weight 592.33
XLogP 8.97
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)(OCC[n+]1ccsc1)[O-])OC
Isomeric SMILES CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)(OCC[n+]1ccsc1)[O-])OC
InChI InChI=1S/C28H53N2O7PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-28(31)35-24-27(34-2)25-37-38(32,33)36-22-20-30-21-23-39-26-30/h21,23,26-27H,3-20,22,24-25H2,1-2H3,(H-,29,31,32,33)
InChI Key NMHKTASGTFXJPL-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate
Synonyms Click here for help
CV 3988 | CV3988
Database Links Click here for help
CAS Registry No. 85703-73-7 (source: SciFinder)
ChEMBL Ligand CHEMBL295212
GtoPdb PubChem SID 178102700
PubChem CID 107681
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