(2R,3R,4S,5R)-2-(5-IODO-4-METHYLSULFANYL-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-METHYL-TETRAHYDRO-FURAN-3,4-DIOL

/static/temp/default.svg Search structure
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 JEARWOQCLXHXLR-JJNLEZRASA-N
Smiles CSc1ncnc2c1c(I)cn2[C@@H]3O[C@H](C)[C@@H](O)[C@H]3O
InChI
InChI=1S/C12H14IN3O3S/c1-5-8(17)9(18)12(19-5)16-3-6(13)7-10(16)14-4-15-11(7)20-2/h3-5,8-9,12,17-18H,1-2H3/t5-,8-,9-,12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14IN3O3S
Molecular Weight 407.23
AlogP 1.65
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 105.7
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL95481
PubChem 10501537
CONTENTS