8-Butyltheophylline

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NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C11H16N4O2
Molecular Weight	236.2703
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 8-Butyltheophylline

Structure Search

SMILES

CCCCC1=NC2=C(N1)N(C)C(=O)N(C)C2=O

InChI

InChIKey=VPISOLDSBFMXDM-UHFFFAOYSA-N

InChI=1S/C11H16N4O2/c1-4-5-6-7-12-8-9(13-7)14(2)11(17)15(3)10(8)16/h4-6H2,1-3H3,(H,12,13)

HIDE SMILES / InChI

Molecular Formula	C11H16N4O2
Molecular Weight	236.2703
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 19:47:26 GMT 2025` Edited by `admin` on `Tue Apr 01 19:47:26 GMT 2025`
Record UNII	DF3KF2P66X
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

NSC-14116

Preferred Name

English

8-Butyltheophylline

Systematic Name

English

8-Butyl-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione

Systematic Name

English

1H-Purine-2,6-dione, 8-butyl-3,9-dihydro-1,3-dimethyl-

Systematic Name

English

Theophylline, 8-butyl-

Common Name

English

Code System Code Type Description

CAS

35873-40-6

Created by admin on Tue Apr 01 19:47:26 GMT 2025 , Edited by admin on Tue Apr 01 19:47:26 GMT 2025

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EPA CompTox

DTXSID60189426

Created by admin on Tue Apr 01 19:47:26 GMT 2025 , Edited by admin on Tue Apr 01 19:47:26 GMT 2025

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NSC

14116

Created by admin on Tue Apr 01 19:47:26 GMT 2025 , Edited by admin on Tue Apr 01 19:47:26 GMT 2025

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PUBCHEM

95025

Created by admin on Tue Apr 01 19:47:26 GMT 2025 , Edited by admin on Tue Apr 01 19:47:26 GMT 2025

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FDA UNII

DF3KF2P66X

Created by admin on Tue Apr 01 19:47:26 GMT 2025 , Edited by admin on Tue Apr 01 19:47:26 GMT 2025

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