3-METHYLXANTHINE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C6H6N4O2
Molecular Weight	166.1374
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

SMILES

CN1C2=C(N=CN2)C(=O)NC1=O

InChI

InChIKey=GMSNIKWWOQHZGF-UHFFFAOYSA-N

InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)

HIDE SMILES / InChI

Description

3-Methylxanthine is a metabolite of caffeine and theophylline.

Approval Year

Conditions

Conditions

Condition	Modality	Targets	Highest Phase	Product
Unknown 2,578

PubMed

Show entries

Title	Date	PubMed
Neurotoxic convulsions induced by theophylline and its metabolites in mice.	1996 Jun	8799489
Determination of urinary methylated purine pattern by high-performance liquid chromatography.	2001 Feb 10	11232859
Separation, pre-concentration, and HPLC analysis of methylxanthines in urine samples.	2004 Oct	15537072
Theophylline pharmacokinetics: comparison of Cyp1a1(-/-) and Cyp1a2(-/-) knockout mice, humanized hCYP1A1_1A2 knock-in mice lacking either the mouse Cyp1a1 or Cyp1a2 gene, and Cyp1(+/+) wild-type mice.	2005 Jul	15970798
Prediction of genotoxicity of chemical compounds by statistical learning methods.	2005 Jun	15962942

Showing 1 to 5 of 9 entries

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Patents

Sample Use Guides

In Vivo Use Guide

Unknown

Route of Administration: Unknown

In Vitro Use Guide

Unknown

Show entries

Name

Type

Language

3-METHYLXANTHINE

Systematic Name

English

THEOPHYLLINE RELATED COMPOUND B

Common Name

English

PENTOXIFYLLINE IMPURITY B [EP IMPURITY]

Common Name

English

THEOPHYLLINE MONOHYDRATE IMPURITY B [EP IMPURITY]

Common Name

English

THEOPHYLLINE IMPURITY B [EP IMPURITY]

Common Name

English

Showing 1 to 5 of 10 entries

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Show entries

Code System

Code

Type

Description

PUBCHEM

70639

PRIMARY

MESH

C029703

PRIMARY

CHEBI

62208

PRIMARY

CAS

1076-22-8

PRIMARY

EPA CompTox

DTXSID90148107

PRIMARY

Showing 1 to 5 of 10 entries

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PARENT (METABOLITE ACTIVE)


					0I55128JYK

THEOPHYLLINE ANHYDROUS

PARENT (METABOLITE)


					OBD445WZ5P

THEOBROMINE

SUBSTANCE RECORD


					WS6X982OEC

3-METHYLXANTHINE