(2R,3R,4S,5R)-2-(4-CHLORO-5-METHYL-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYL-TETRAHYDRO-FURAN-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 YAUWOWGTLIYWRN-WOUKDFQISA-N
Smiles C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cc(C)c3c(Cl)ncnc23
InChI
InChI=1S/C12H14ClN3O3/c1-5-3-16(11-7(5)10(13)14-4-15-11)12-9(18)8(17)6(2)19-12/h3-4,6,8-9,12,17-18H,1-2H3/t6-,8-,9-,12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14ClN3O3
Molecular Weight 283.71
AlogP 1.35
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 80.4
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Cross References

Resources Reference
ChEMBL CHEMBL99662
PubChem 10589071
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