U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C24H27FN2O12S
Molecular Weight 586.541
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1-O-(((4-(((4-(4-FLUOROPHENOXY)PHENYL)SULFONYL)AMINO)TETRAHYDRO-2H-PYRAN-4-YL)CARBONYL)AMINO)-.BETA.-D-GLUCOPYRANURONIC ACID

SMILES

O[C@@H]1[C@@H](O)[C@H](ONC(=O)C2(CCOCC2)NS(=O)(=O)C3=CC=C(OC4=CC=C(F)C=C4)C=C3)O[C@@H]([C@H]1O)C(O)=O

InChI

InChIKey=SHSMIGISGNIVDK-OTVISBKVSA-N
InChI=1S/C24H27FN2O12S/c25-13-1-3-14(4-2-13)37-15-5-7-16(8-6-15)40(34,35)27-24(9-11-36-12-10-24)23(33)26-39-22-19(30)17(28)18(29)20(38-22)21(31)32/h1-8,17-20,22,27-30H,9-12H2,(H,26,33)(H,31,32)/t17-,18-,19+,20-,22-/m0/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
1-O-(((4-(((4-(4-FLUOROPHENOXY)PHENYL)SULFONYL)AMINO)TETRAHYDRO-2H-PYRAN-4-YL)CARBONYL)AMINO)-.BETA.-D-GLUCOPYRANURONIC ACID
Systematic Name English
.BETA.-D-GLUCOPYRANURONIC ACID, 1-O-(((4-(((4-(4-FLUOROPHENOXY)PHENYL)SULFONYL)AMINO)TETRAHYDRO-2H-PYRAN-4-YL)CARBONYL)AMINO)-
Systematic Name English
CP-544439 METABOLITE M1
Common Name English
Code System Code Type Description
FDA UNII
855F8ZBC2T
Created by admin on Sat Dec 16 16:12:20 GMT 2023 , Edited by admin on Sat Dec 16 16:12:20 GMT 2023
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CAS
1072113-47-3
Created by admin on Sat Dec 16 16:12:20 GMT 2023 , Edited by admin on Sat Dec 16 16:12:20 GMT 2023
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PUBCHEM
154572895
Created by admin on Sat Dec 16 16:12:20 GMT 2023 , Edited by admin on Sat Dec 16 16:12:20 GMT 2023
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