(S)-FTY720-phosphate   

GtoPdb Ligand ID: 6996

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 14
Topological polar surface area 122.82
Molecular weight 387.22
XLogP 3.36
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCCCc1ccc(cc1)CCC(COP(=O)(O)O)(CO)N
Isomeric SMILES CCCCCCCCc1ccc(cc1)CC[C@@](COP(=O)(O)O)(CO)N
InChI InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1
InChI Key LRFKWQGGENFBFO-IBGZPJMESA-N
Classification
Compound class Synthetic organic
IUPAC Name
[(2S)-2-amino-2-(hydroxymethyl)-4-(4-octylphenyl)butyl] dihydrogen phosphate
Database Links
CAS Registry No. 402616-26-6 (source: Scifinder)
ChEMBL Ligand CHEMBL366208
GtoPdb PubChem SID 178103575
PubChem CID 11452022
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