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Details

Stereochemistry ABSOLUTE
Molecular Formula C19H16Cl2F2N2O10
Molecular Weight 541.241
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R)-6-(5-((3,5-DICHLORO-1-OXIDO-PYRIDIN-1-IUM-4-YL)CARBAMOYL)-2-(DIFLUOROMETHOXY)PHENOXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

O[C@@H]1[C@@H](O)[C@H](OC2=CC(=CC=C2OC(F)F)C(=O)NC3=C(Cl)C=[N+]([O-])C=C3Cl)O[C@@H]([C@H]1O)C(O)=O

InChI

InChIKey=DOCLEOCDZXHCLW-PYOGLGTISA-N
InChI=1S/C19H16Cl2F2N2O10/c20-7-4-25(32)5-8(21)11(7)24-16(29)6-1-2-9(34-19(22)23)10(3-6)33-18-14(28)12(26)13(27)15(35-18)17(30)31/h1-5,12-15,18-19,26-28H,(H,24,29)(H,30,31)/t12-,13-,14+,15-,18+/m0/s1

HIDE SMILES / InChI

Molecular Formula C19H16Cl2F2N2O10
Molecular Weight 541.241
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 15:18:31 GMT 2023
Edited
by admin
on Sat Dec 16 15:18:31 GMT 2023
Record UNII
H4RKS4J8K3
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R)-6-(5-((3,5-DICHLORO-1-OXIDO-PYRIDIN-1-IUM-4-YL)CARBAMOYL)-2-(DIFLUOROMETHOXY)PHENOXY)-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
ROFLUMILAST METABOLITE M-HU01
Common Name English
Code System Code Type Description
FDA UNII
H4RKS4J8K3
Created by admin on Sat Dec 16 15:18:31 GMT 2023 , Edited by admin on Sat Dec 16 15:18:31 GMT 2023
PRIMARY
Related Record Type Details
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