(2R,3R,4S,5R)-2-(4-AMINO-5-BROMO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(AZIDOMETHYL)-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 PCMBFNKEPLLGMC-IOSLPCCCSA-N
Smiles Nc1ncnc2c1c(Br)cn2[C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O
InChI
InChI=1S/C11H12BrN7O3/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,(H2,13,15,16)/t5-,7-,8-,11-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12BrN7O3
Molecular Weight 370.16
AlogP 0.95
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 156.16
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Cross References

Resources Reference
ChEMBL CHEMBL97437
PubChem 10690486
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