dimethylallyl diphosphate   

GtoPdb Ligand ID: 3049

Synonyms: delta-prenyl diphosphate | di-CH3-allyl-Ppi | dimethylallyl-PP | dimethylallylpyrophosphate | prenyl diphosphate trianion
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 141.4
Molecular weight 242.98
XLogP -1.76
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(=CCOP(=O)(OP(=O)([O-])[O-])[O-])C
Isomeric SMILES CC(=CCOP(=O)(OP(=O)([O-])[O-])[O-])C
InChI InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3
InChI Key CBIDRCWHNCKSTO-UHFFFAOYSA-K
Classification
Compound class Metabolite or derivative
IUPAC Name
(3-methylbut-2-enoxy-oxidophosphoryl) phosphate
Synonyms
delta-prenyl diphosphate | di-CH3-allyl-Ppi | dimethylallyl-PP | dimethylallylpyrophosphate | prenyl diphosphate trianion
Database Links
CAS Registry No. 358-72-5 (source: Scifinder)
GtoPdb PubChem SID 135651475
PubChem CID 15983958
Search Google for chemical match using the InChIKey CBIDRCWHNCKSTO-UHFFFAOYSA-K
Search Google for chemicals with the same backbone CBIDRCWHNCKSTO
Search UniChem for chemical match using the InChIKey CBIDRCWHNCKSTO-UHFFFAOYSA-K
Search UniChem for chemicals with the same backbone CBIDRCWHNCKSTO
Wikipedia Dimethylallyl_diphosphate