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

Details

Stereochemistry ACHIRAL
Molecular Formula C19H16N4O5S2
Molecular Weight 444.484
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (7-Benzyl-8-methylsulfanyl-2,6-dioxo-3H-purin-1-yl) benzenesulfonate

SMILES

CSC1=NC2=C(N1CC3=CC=CC=C3)C(=O)N(OS(=O)(=O)C4=CC=CC=C4)C(=O)N2

InChI

InChIKey=RXEJYOIBTCWBMK-UHFFFAOYSA-N
InChI=1S/C19H16N4O5S2/c1-29-19-21-16-15(22(19)12-13-8-4-2-5-9-13)17(24)23(18(25)20-16)28-30(26,27)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,20,25)

HIDE SMILES / InChI

Approval Year

Name Type Language
(7-Benzyl-8-methylsulfanyl-2,6-dioxo-3H-purin-1-yl) benzenesulfonate
Systematic Name English
NSC-88197
Preferred Name English
2,3,6,7-Tetrahydro-8-(methylthio)-2,6-dioxo-7-(phenylmethyl)-1H-purin-1-yl benzenesulfonate
Systematic Name English
7-Benzyl-8-(methylthio)-1-((phenylsulfonyl)oxy)-3,7-dihydro-1H-purine-2,6-dione
Systematic Name English
Benzenesulfonic acid, 2,3,6,7-tetrahydro-8-(methylthio)-2,6-dioxo-7-(phenylmethyl)-1H-purin-1-yl ester
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID00154759
Created by admin on Tue Apr 01 19:34:48 GMT 2025 , Edited by admin on Tue Apr 01 19:34:48 GMT 2025
PRIMARY
PUBCHEM
258840
Created by admin on Tue Apr 01 19:34:48 GMT 2025 , Edited by admin on Tue Apr 01 19:34:48 GMT 2025
PRIMARY
CAS
1254-16-6
Created by admin on Tue Apr 01 19:34:48 GMT 2025 , Edited by admin on Tue Apr 01 19:34:48 GMT 2025
PRIMARY
NSC
88197
Created by admin on Tue Apr 01 19:34:48 GMT 2025 , Edited by admin on Tue Apr 01 19:34:48 GMT 2025
PRIMARY
FDA UNII
WK38DF6RQ6
Created by admin on Tue Apr 01 19:34:48 GMT 2025 , Edited by admin on Tue Apr 01 19:34:48 GMT 2025
PRIMARY