(2R,3S,4R,5R)-2-(AZIDOMETHYL)-5-(5-BROMO-4-CHLORO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-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 FWELCOVBAZVDFP-IOSLPCCCSA-N
Smiles O[C@@H]1[C@@H](CN=[N+]=[N-])O[C@H]([C@@H]1O)n2cc(Br)c3c(Cl)ncnc23
InChI
InChI=1S/C11H10BrClN6O3/c12-4-2-19(10-6(4)9(13)15-3-16-10)11-8(21)7(20)5(22-11)1-17-18-14/h2-3,5,7-8,11,20-21H,1H2/t5-,7-,8-,11-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H10BrClN6O3
Molecular Weight 389.59
AlogP 2.03
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 130.15
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Cross References

Resources Reference
ChEMBL CHEMBL99119
PubChem 10596515
SureChEMBL SCHEMBL8323381
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