(S)-4-(2-(2-(4-(4-(2-(2-AMINO-4-OXO-4,7-DIHYDRO-1H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)ETHYL)BENZAMIDO)-5-ETHOXY-5-OXOPENTANOYLOXY)ETHOXY)ETHOXY)-3-(PHENYLSULFONYL)-1,2,5-OXADIAZOLE 2-OXIDE

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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 TVRUSMHHIMHLML-VWLOTQADSA-N
Smiles CCOC(=O)[C@H](CCC(=O)OCCOCCOc1no[n+]([O-])c1S(=O)(=O)c2ccccc2)NC(=O)c3ccc(CCc4c[nH]c5NC(=NC(=O)c45)N)cc3
InChI
InChI=1S/C34H37N7O12S/c1-2-50-33(45)25(37-29(43)22-11-8-21(9-12-22)10-13-23-20-36-28-27(23)30(44)39-34(35)38-28)14-15-26(42)51-18-16-49-17-19-52-31-32(41(46)53-40-31)54(47,48)24-6-4-3-5-7-24/h3-9,11-12,20,25H,2,10,13-19H2,1H3,(H,37,43)(H4,35,36,38,39,44)/t25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H37N7O12S
Molecular Weight 767.76
AlogP 0.74
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 21.0
Polar Surface Area 277.43
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 54.0

Cross References

Resources Reference
ChEMBL CHEMBL2259767
PubChem 76322855
CONTENTS