2'-ETHYNYL-D-CYTIDINE

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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 LMPQMWCSENOFHW-PNHWDRBUSA-N
Smiles NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@]2(O)C#C
InChI
InChI=1S/C11H13N3O5/c1-2-11(18)8(16)6(5-15)19-9(11)14-4-3-7(12)13-10(14)17/h1,3-4,6,8-9,15-16,18H,5H2,(H2,12,13,17)/t6-,8-,9-,11-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13N3O5
Molecular Weight 267.24
AlogP -1.35
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 128.6
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 19.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Human coxsackievirus B2
23000-23000 - - - -
Human poliovirus 1 strain Sabin
18000-18000 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL98778
PubChem 10515947
SureChEMBL SCHEMBL3437062
CONTENTS