3-hydroxy-3-methyl-6-phosphohexanoic acid   Click here for help

GtoPdb Ligand ID: 3202

Compound class: Synthetic organic
Comment: An isosteric analogue of (R)-5-phosphomevalonate [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 124.87
Molecular weight 226.06
XLogP -1.32
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CC(CCCP(=O)(O)O)(O)C
Isomeric SMILES OC(=O)CC(CCCP(=O)(O)O)(O)C
InChI InChI=1S/C7H15O6P/c1-7(10,5-6(8)9)3-2-4-14(11,12)13/h10H,2-5H2,1H3,(H,8,9)(H2,11,12,13)
InChI Key XRCIRZGXKWCWNQ-UHFFFAOYSA-N