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

Details

Stereochemistry ACHIRAL
Molecular Formula C13H20N4O2S
Molecular Weight 296.388
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of S-((3,3-DIMETHYLBUTYL)THIO)THEOPHYLLINE

SMILES

CN1C2=C(N=C(N2)SCCC(C)(C)C)C(=O)N(C)C1=O

InChI

InChIKey=OQFWJOAZXUKWJO-UHFFFAOYSA-N
InChI=1S/C13H20N4O2S/c1-13(2,3)6-7-20-11-14-8-9(15-11)16(4)12(19)17(5)10(8)18/h6-7H2,1-5H3,(H,14,15)

HIDE SMILES / InChI

Approval Year

Name Type Language
S-((3,3-DIMETHYLBUTYL)THIO)THEOPHYLLINE
Systematic Name English
NSC-81473
Code English
THEOPHYLLINE, S-((3,3-DIMETHYLBUTYL)THIO)-
Common Name English
1H-PURINE-2,6-DIONE, 8-((3,3-DIMETHYLBUTYL)THIO)-3,9-DIHYDRO-1,3-DIMETHYL-
Systematic Name English
Code System Code Type Description
PUBCHEM
96604
Created by admin on Sat Dec 16 12:55:05 GMT 2023 , Edited by admin on Sat Dec 16 12:55:05 GMT 2023
PRIMARY
FDA UNII
RK3ED3QFQ3
Created by admin on Sat Dec 16 12:55:05 GMT 2023 , Edited by admin on Sat Dec 16 12:55:05 GMT 2023
PRIMARY
CAS
74039-73-9
Created by admin on Sat Dec 16 12:55:05 GMT 2023 , Edited by admin on Sat Dec 16 12:55:05 GMT 2023
PRIMARY
EPA CompTox
DTXSID30224939
Created by admin on Sat Dec 16 12:55:05 GMT 2023 , Edited by admin on Sat Dec 16 12:55:05 GMT 2023
PRIMARY
NSC
81473
Created by admin on Sat Dec 16 12:55:05 GMT 2023 , Edited by admin on Sat Dec 16 12:55:05 GMT 2023
PRIMARY