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Details

Stereochemistry ABSOLUTE
Molecular Formula C28H32N2O14S
Molecular Weight 652.624
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-DEACETYL-N-HYDROXYACETYL APREMILAST-O-GLUCURONIDE

SMILES

CCOC1=C(OC)C=CC(=C1)[C@@H](CS(C)(=O)=O)N2C(=O)C3=C(C2=O)C(NC(=O)CO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=CC=C3

InChI

InChIKey=PXGRPRMSHWEHFT-XYYMMDJTSA-N
InChI=1S/C28H32N2O14S/c1-4-42-18-10-13(8-9-17(18)41-2)16(12-45(3,39)40)30-25(35)14-6-5-7-15(20(14)26(30)36)29-19(31)11-43-28-23(34)21(32)22(33)24(44-28)27(37)38/h5-10,16,21-24,28,32-34H,4,11-12H2,1-3H3,(H,29,31)(H,37,38)/t16-,21+,22+,23-,24+,28-/m1/s1

HIDE SMILES / InChI

Molecular Formula C28H32N2O14S
Molecular Weight 652.624
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 15:12:59 UTC 2018
Edited
by admin
on Tue Mar 06 15:12:59 UTC 2018
Record UNII
3O5LOZ8H92
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-DEACETYL-N-HYDROXYACETYL APREMILAST-O-GLUCURONIDE
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-((2-((1S)-1-(3-ETHOXY-4-METHOXYPHENYL)-2-(METHYLSULFONYL)ETHYL)-2,3-DIHYDRO-1,3-DIOXO-1H-ISOINDOL-4-YL)AMINO)-2-OXOETHYL
Systematic Name English
APREMILAST (M16)
Common Name English
Code System Code Type Description
CAS
1384814-93-0
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
57524483
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 SWITZERF
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