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Details

Stereochemistry ACHIRAL
Molecular Formula C13H20N4O2
Molecular Weight 264.3235
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 8-Hexyltheophylline

SMILES

CCCCCCC1=NC2=C(N1)C(=O)N(C)C(=O)N2C

InChI

InChIKey=SHZWWHZISZGGHB-UHFFFAOYSA-N
InChI=1S/C13H20N4O2/c1-4-5-6-7-8-9-14-10-11(15-9)16(2)13(19)17(3)12(10)18/h4-8H2,1-3H3,(H,14,15)

HIDE SMILES / InChI

Approval Year

Name Type Language
8-Hexyltheophylline
Systematic Name English
NSC-14129
Preferred Name English
8-Hexyl-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione
Systematic Name English
Theophylline, 8-hexyl-
Systematic Name English
1H-Purine-2,6-dione, 8-hexyl-3,9-dihydro-1,3-dimethyl-
Systematic Name English
Code System Code Type Description
CAS
5429-37-8
Created by admin on Tue Apr 01 20:17:51 GMT 2025 , Edited by admin on Tue Apr 01 20:17:51 GMT 2025
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EPA CompTox
DTXSID80202646
Created by admin on Tue Apr 01 20:17:51 GMT 2025 , Edited by admin on Tue Apr 01 20:17:51 GMT 2025
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PUBCHEM
79481
Created by admin on Tue Apr 01 20:17:51 GMT 2025 , Edited by admin on Tue Apr 01 20:17:51 GMT 2025
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NSC
14129
Created by admin on Tue Apr 01 20:17:51 GMT 2025 , Edited by admin on Tue Apr 01 20:17:51 GMT 2025
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FDA UNII
3N7R5BHD75
Created by admin on Tue Apr 01 20:17:51 GMT 2025 , Edited by admin on Tue Apr 01 20:17:51 GMT 2025
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