CYANOMETHYL 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 BOMYLACKMKPNJD-UHFFFAOYSA-N
Smiles OP(=O)(O)OP(=O)(O)OCC#N
InChI
InChI=1S/C2H5NO7P2/c3-1-2-9-12(7,8)10-11(4,5)6/h2H2,(H,7,8)(H2,4,5,6)

Physicochemical Descriptors

Property Name Value
Molecular Formula C2H5NO7P2
Molecular Weight 217.01
AlogP -0.99
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 156.69
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 12.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Aquifex aeolicus
- 245000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2251813
PubChem 46236601
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