(5R,7R,8S,9R)-8,9-DIHYDROXY-7-(HYDROXYMETHYL)-2-THIOXO-6-OXA-1,3-DIAZASPIRO[4.4]NONAN-4-ONE

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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 SZGKBFNECPDCCH-WVQVIYPNSA-N
Smiles OC[C@H]1O[C@]2(NC(=S)NC2=O)[C@H](O)[C@@H]1O
InChI
InChI=1S/C7H10N2O5S/c10-1-2-3(11)4(12)7(14-2)5(13)8-6(15)9-7/h2-4,10-12H,1H2,(H2,8,9,13,15)/t2-,3-,4-,7-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10N2O5S
Molecular Weight 234.23
AlogP -1.52
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 143.14
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 15.0

Cross References

Resources Reference
ChEMBL CHEMBL2285998
PubChem 10752146
CONTENTS