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

Details

Stereochemistry ACHIRAL
Molecular Formula C15H24N4OS2
Molecular Weight 340.507
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1,2,3,9-TETRAHYDRO-1,3-DIMETHYL-8-(OCTYLTHIO)-2-THIOXO-6H-PURIN-6-ONE

SMILES

CCCCCCCCSC1=NC2=C(N1)N(C)C(=S)N(C)C2=O

InChI

InChIKey=WUJXDMHEUKWCEC-UHFFFAOYSA-N
InChI=1S/C15H24N4OS2/c1-4-5-6-7-8-9-10-22-14-16-11-12(17-14)18(2)15(21)19(3)13(11)20/h4-10H2,1-3H3,(H,16,17)

HIDE SMILES / InChI

Molecular Formula C15H24N4OS2
Molecular Weight 340.507
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 Tue Apr 01 19:57:22 GMT 2025
Edited
by admin
on Tue Apr 01 19:57:22 GMT 2025
Record UNII
EXR9I9CF1U
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
NSC-95913
Preferred Name English
1,2,3,9-TETRAHYDRO-1,3-DIMETHYL-8-(OCTYLTHIO)-2-THIOXO-6H-PURIN-6-ONE
Systematic Name English
6H-PURIN-6-ONE, 1,2,3,9-TETRAHYDRO-1,3-DIMETHYL-8-(OCTYLTHIO)-2-THIOXO-
Systematic Name English
THEOPHYLLINE, 8-(OCTYLTHIO)-2-THIO-
Systematic Name English
THEOPHYLLINE, 8-OCTYLTHIO-2-THIO-
Systematic Name English
Code System Code Type Description
NSC
95913
Created by admin on Tue Apr 01 19:57:22 GMT 2025 , Edited by admin on Tue Apr 01 19:57:22 GMT 2025
PRIMARY
FDA UNII
EXR9I9CF1U
Created by admin on Tue Apr 01 19:57:22 GMT 2025 , Edited by admin on Tue Apr 01 19:57:22 GMT 2025
PRIMARY
PUBCHEM
96987
Created by admin on Tue Apr 01 19:57:22 GMT 2025 , Edited by admin on Tue Apr 01 19:57:22 GMT 2025
PRIMARY
EPA CompTox
DTXSID30197816
Created by admin on Tue Apr 01 19:57:22 GMT 2025 , Edited by admin on Tue Apr 01 19:57:22 GMT 2025
PRIMARY
CAS
4951-42-2
Created by admin on Tue Apr 01 19:57:22 GMT 2025 , Edited by admin on Tue Apr 01 19:57:22 GMT 2025
PRIMARY