6-fluoromevalonate pyrophosphate   Click here for help

GtoPdb Ligand ID: 7996

Synonyms: 6-FMevPP
PDB Ligand
Compound class: Synthetic organic
Comment: Close analogue of 6-fluoromevalonate 5-diphosphate.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 5
Rotatable bonds 9
Topological polar surface area 190.44
Molecular weight 326
XLogP -3.11
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES FCC(CC(=O)O)(CCOP(=O)(OP(=O)(O)O)O)O
Isomeric SMILES FC[C@](CC(=O)O)(CCOP(=O)(OP(=O)(O)O)O)O
InChI InChI=1S/C6H13FO10P2/c7-4-6(10,3-5(8)9)1-2-16-19(14,15)17-18(11,12)13/h10H,1-4H2,(H,8,9)(H,14,15)(H2,11,12,13)/t6-/m1/s1
InChI Key YIGLDWRZXXHIGZ-ZCFIWIBFSA-N