(2R,3R,4S,5R)-2-(4-CHLORO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL

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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 GLPYFEIMSDFUHC-IOSLPCCCSA-N
Smiles OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(I)c3c(Cl)ncnc23
InChI
InChI=1S/C11H11ClIN3O4/c12-9-6-4(13)1-16(10(6)15-3-14-9)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2/t5-,7-,8-,11-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H11ClIN3O4
Molecular Weight 411.58
AlogP 0.56
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 100.63
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL328824
PubChem 3010388
SureChEMBL SCHEMBL4019484
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