Theophylline, 8-butylthio-

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NCATS

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-

Structure Search

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 `Wed Apr 02 17:59:17 GMT 2025` Edited by `admin` on `Wed Apr 02 17:59:17 GMT 2025`
Record UNII	FJ8JN3L7V2
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

NSC-77338

Preferred Name

English

Theophylline, 8-butylthio-

Systematic Name

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 Wed Apr 02 17:59:17 GMT 2025 , Edited by admin on Wed Apr 02 17:59:17 GMT 2025

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PUBCHEM

96514

Created by admin on Wed Apr 02 17:59:17 GMT 2025 , Edited by admin on Wed Apr 02 17:59:17 GMT 2025

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CAS

74039-66-0

Created by admin on Wed Apr 02 17:59:17 GMT 2025 , Edited by admin on Wed Apr 02 17:59:17 GMT 2025

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FDA UNII

FJ8JN3L7V2

Created by admin on Wed Apr 02 17:59:17 GMT 2025 , Edited by admin on Wed Apr 02 17:59:17 GMT 2025

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NSC

77338

Created by admin on Wed Apr 02 17:59:17 GMT 2025 , Edited by admin on Wed Apr 02 17:59:17 GMT 2025

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