S-((3,3-DIMETHYLBUTYL)THIO)THEOPHYLLINE

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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

Structure Search

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

Molecular Formula	C13H20N4O2S
Molecular Weight	296.388
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 19:58:39 GMT 2025` Edited by `admin` on `Tue Apr 01 19:58:39 GMT 2025`
Record UNII	RK3ED3QFQ3
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

S-((3,3-DIMETHYLBUTYL)THIO)THEOPHYLLINE

Systematic Name

English

NSC-81473

Preferred Name

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 Tue Apr 01 19:58:39 GMT 2025 , Edited by admin on Tue Apr 01 19:58:39 GMT 2025

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FDA UNII

RK3ED3QFQ3

Created by admin on Tue Apr 01 19:58:39 GMT 2025 , Edited by admin on Tue Apr 01 19:58:39 GMT 2025

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CAS

74039-73-9

Created by admin on Tue Apr 01 19:58:39 GMT 2025 , Edited by admin on Tue Apr 01 19:58:39 GMT 2025

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EPA CompTox

DTXSID30224939

Created by admin on Tue Apr 01 19:58:39 GMT 2025 , Edited by admin on Tue Apr 01 19:58:39 GMT 2025

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NSC

81473

Created by admin on Tue Apr 01 19:58:39 GMT 2025 , Edited by admin on Tue Apr 01 19:58:39 GMT 2025

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