isopentenyl diphosphate   

GtoPdb Ligand ID: 3048

Synonyms: IPP | IPPP | isopentenyl pyrophosphate
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 132.91
Molecular weight 246.01
XLogP -1.91
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(=C)CCOP(=O)(OP(=O)(O)O)O
Isomeric SMILES CC(=C)CCOP(=O)(OP(=O)(O)O)O
InChI InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)
InChI Key NUHSROFQTUXZQQ-UHFFFAOYSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
3-methylbut-3-enyl phosphono hydrogen phosphate
Synonyms
IPP | IPPP | isopentenyl pyrophosphate
Database Links
CAS Registry No. 358-71-4 (source: Scifinder)
ChEBI CHEBI:16584
ChEMBL Ligand CHEMBL356362
DrugBank Ligand DB04714
GtoPdb PubChem SID 135651495
PubChem CID 1195
RCSB PDB Ligand IPE
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Search UniChem for chemical match using the InChIKey NUHSROFQTUXZQQ-UHFFFAOYSA-N
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SynPHARM 7089 (in complex with farnesyl diphosphate synthase)
Wikipedia Isopentenyl_diphosphate