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Details

Stereochemistry ABSOLUTE
Molecular Formula C27H32N2O14S
Molecular Weight 640.613
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 4-((1S)-1-((3-(ACETYLAMINO)-2-CARBOXYBENZOYL)AMINO)-2-(METHYLSULFONYL)ETHYL)-2-ETHOXYPHENYL-.BETA.-D-GLUCOPYRANOSIDURONIC ACID

SMILES

CCOC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(=C1)[C@@H](CS(C)(=O)=O)NC(=O)C3=CC=CC(NC(C)=O)=C3C(O)=O

InChI

InChIKey=BEMHBAMCTAUZIO-RWIDXYMRSA-N
InChI=1S/C27H32N2O14S/c1-4-41-18-10-13(8-9-17(18)42-27-22(33)20(31)21(32)23(43-27)26(37)38)16(11-44(3,39)40)29-24(34)14-6-5-7-15(28-12(2)30)19(14)25(35)36/h5-10,16,20-23,27,31-33H,4,11H2,1-3H3,(H,28,30)(H,29,34)(H,35,36)(H,37,38)/t16-,20+,21+,22-,23+,27-/m1/s1

HIDE SMILES / InChI

Molecular Formula C27H32N2O14S
Molecular Weight 640.613
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Tue Mar 06 15:12:58 UTC 2018
Edited
by admin
on Tue Mar 06 15:12:58 UTC 2018
Record UNII
2R4D1XUZ78
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
4-((1S)-1-((3-(ACETYLAMINO)-2-CARBOXYBENZOYL)AMINO)-2-(METHYLSULFONYL)ETHYL)-2-ETHOXYPHENYL-.BETA.-D-GLUCOPYRANOSIDURONIC ACID
Common Name English
APREMILAST (M15)
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 4-((1S)-1-((3-(ACETYLAMINO)-2-CARBOXYBENZOYL)AMINO)-2-(METHYLSULFONYL)ETHYL)-2-ETHOXYPHENYL
Systematic Name English
Code System Code Type Description
CAS
1384814-92-9
Created by admin on Tue Mar 06 15:12:59 UTC 2018 , Edited by admin on Tue Mar 06 15:12:59 UTC 2018
PRIMARY
PUBCHEM
91810684
Created by admin on Tue Mar 06 15:12:59 UTC 2018 , Edited by admin on Tue Mar 06 15:12:59 UTC 2018
PRIMARY
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