(RS)-5-diphosphomevalonate   Click here for help

GtoPdb Ligand ID: 3055

Compound class: Synthetic organic
Comment: A racemic mixture of natural substrate (R)-5-diphosphomevalonate and isomer (S)-5-diphosphomevalonate.
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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 8
Topological polar surface area 190.44
Molecular weight 308.01
XLogP -3.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CC(CCOP(=O)(OP(=O)(O)O)O)(O)C
Isomeric SMILES OC(=O)CC(CCOP(=O)(OP(=O)(O)O)O)(O)C
InChI InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)
InChI Key SIGQQUBJQXSAMW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-hydroxy-5-(hydroxy-phosphonooxyphosphoryl)oxy-3-methylpentanoic acid
Database Links Click here for help
CAS Registry No. 1492-08-6 (source: Scifinder)
GtoPdb PubChem SID 135650946
PubChem CID 516
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Wikipedia 5-Diphosphomevalonic acid