(2R,3R,4S,5R)-2-(5-IODO-4-(METHYLAMINO)-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYLTETRAHYDROFURAN-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 BVTCLOVNLPOXMU-JJNLEZRASA-N
Smiles CNc1ncnc2c1c(I)cn2[C@@H]3O[C@H](C)[C@@H](O)[C@H]3O
InChI
InChI=1S/C12H15IN4O3/c1-5-8(18)9(19)12(20-5)17-3-6(13)7-10(14-2)15-4-16-11(7)17/h3-5,8-9,12,18-19H,1-2H3,(H,14,15,16)/t5-,8-,9-,12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15IN4O3
Molecular Weight 390.18
AlogP 0.92
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 92.43
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL2262188
PubChem 76319425
CONTENTS