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Details

Stereochemistry ACHIRAL
Molecular Formula C11H16N4O2S
Molecular Weight 268.335
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Theophylline, 8-butylthio-

SMILES

CCCCSC1=NC2=C(N1)N(C)C(=O)N(C)C2=O

InChI

InChIKey=WVXHRPNRQMJLPT-UHFFFAOYSA-N
InChI=1S/C11H16N4O2S/c1-4-5-6-18-10-12-7-8(13-10)14(2)11(17)15(3)9(7)16/h4-6H2,1-3H3,(H,12,13)

HIDE SMILES / InChI

Molecular Formula C11H16N4O2S
Molecular Weight 268.335
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 20:00:06 GMT 2023
Edited
by admin
on Sat Dec 16 20:00:06 GMT 2023
Record UNII
FJ8JN3L7V2
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Theophylline, 8-butylthio-
Systematic Name English
NSC-77338
Code English
8-(Butylthio)-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione
Systematic Name English
1H-Purine-2,6-dione, 8-(butylthio)-3,9-dihydro-1,3-dimethyl-
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID40995446
Created by admin on Sat Dec 16 20:00:06 GMT 2023 , Edited by admin on Sat Dec 16 20:00:06 GMT 2023
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PUBCHEM
96514
Created by admin on Sat Dec 16 20:00:06 GMT 2023 , Edited by admin on Sat Dec 16 20:00:06 GMT 2023
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CAS
74039-66-0
Created by admin on Sat Dec 16 20:00:06 GMT 2023 , Edited by admin on Sat Dec 16 20:00:06 GMT 2023
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FDA UNII
FJ8JN3L7V2
Created by admin on Sat Dec 16 20:00:06 GMT 2023 , Edited by admin on Sat Dec 16 20:00:06 GMT 2023
PRIMARY
NSC
77338
Created by admin on Sat Dec 16 20:00:06 GMT 2023 , Edited by admin on Sat Dec 16 20:00:06 GMT 2023
PRIMARY