(2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(AMINOMETHYL)-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 SRBPVSSBBJGNEB-IOSLPCCCSA-N
Smiles NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(I)c3c(N)ncnc23
InChI
InChI=1S/C11H14IN5O3/c12-4-2-17(10-6(4)9(14)15-3-16-10)11-8(19)7(18)5(1-13)20-11/h2-3,5,7-8,11,18-19H,1,13H2,(H2,14,15,16)/t5-,7-,8-,11-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14IN5O3
Molecular Weight 391.17
AlogP -0.81
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 132.44
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL322611
PubChem 10340386
SureChEMBL SCHEMBL2033304
CONTENTS