1-DIETHOXYTHIOPHOSPHORYL-4-(2,3,4,6-TETRA-O-ACETYL-BETA-D-GALACTOPYRANOSYL)THIOSEMICARBAZIDE

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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 BKKJLPUWENANDV-DISONHOPSA-N
Smiles CCOP(=S)(NNC(=S)N[C@@H]1O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C)OCC
InChI
InChI=1S/C19H32N3O11PS2/c1-7-28-34(36,29-8-2)22-21-19(35)20-18-17(32-13(6)26)16(31-12(5)25)15(30-11(4)24)14(33-18)9-27-10(3)23/h14-18H,7-9H2,1-6H3,(H,22,36)(H2,20,21,35)/t14-,15+,16+,17-,18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H32N3O11PS2
Molecular Weight 573.57
AlogP 0.53
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 18.0
Polar Surface Area 242.96
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL2270690
PubChem 44184993
CONTENTS