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

Details

Stereochemistry ACHIRAL
Molecular Formula C13H12N4O3S
Molecular Weight 304.324
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 7-Benzyl-1-hydroxy-8-(methylthio)-3,7-dihydro-1H-purine-2,6-dione

SMILES

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

InChI

InChIKey=PDCWDPJIFWRJKS-UHFFFAOYSA-N
InChI=1S/C13H12N4O3S/c1-21-13-15-10-9(11(18)17(20)12(19)14-10)16(13)7-8-5-3-2-4-6-8/h2-6,20H,7H2,1H3,(H,14,19)

HIDE SMILES / InChI

Molecular Formula C13H12N4O3S
Molecular Weight 304.324
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 13:00:18 GMT 2023
Edited
by admin
on Sat Dec 16 13:00:18 GMT 2023
Record UNII
78437NP6Y9
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
7-Benzyl-1-hydroxy-8-(methylthio)-3,7-dihydro-1H-purine-2,6-dione
Systematic Name English
NSC-88198
Code English
3,7-Dihydro-1-hydroxy-8-(methylthio)-7-(phenylmethyl)-1H-purine-2,6-dione
Systematic Name English
7-Benzyl-1-hydroxy-8-methylsulfanyl-3H-purine-2,6-dione
Systematic Name English
1H-Purine-2,6-dione, 3,7-dihydro-1-hydroxy-8-(methylthio)-7-(phenylmethyl)-
Systematic Name English
Code System Code Type Description
CAS
1091-72-1
Created by admin on Sat Dec 16 13:00:18 GMT 2023 , Edited by admin on Sat Dec 16 13:00:18 GMT 2023
PRIMARY
NSC
88198
Created by admin on Sat Dec 16 13:00:18 GMT 2023 , Edited by admin on Sat Dec 16 13:00:18 GMT 2023
PRIMARY
EPA CompTox
DTXSID40148814
Created by admin on Sat Dec 16 13:00:18 GMT 2023 , Edited by admin on Sat Dec 16 13:00:18 GMT 2023
PRIMARY
FDA UNII
78437NP6Y9
Created by admin on Sat Dec 16 13:00:18 GMT 2023 , Edited by admin on Sat Dec 16 13:00:18 GMT 2023
PRIMARY
PUBCHEM
258841
Created by admin on Sat Dec 16 13:00:18 GMT 2023 , Edited by admin on Sat Dec 16 13:00:18 GMT 2023
PRIMARY