PENT-4-YNYL DIPHOSPHATE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key MAMOYRXKVYWSPW-UHFFFAOYSA-N
Smiles OP(=O)(O)OP(=O)(O)OCCCC#C
InChI
InChI=1S/C5H10O7P2/c1-2-3-4-5-11-14(9,10)12-13(6,7)8/h1H,3-5H2,(H,9,10)(H2,6,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H10O7P2
Molecular Weight 244.08
AlogP 1.25
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 132.91
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 14.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Aquifex aeolicus
- 6500 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2251811
PubChem 46236599
SureChEMBL SCHEMBL1652909
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