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

Structure Search

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

Molecular Formula	C6H6N4O2
Molecular Weight	166.1374
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Description
Sources: https://www.ncbi.nlm.nih.gov/pubmed/16870158 | https://www.ncbi.nlm.nih.gov/pubmed/16678550

3-Methylxanthine is a metabolite of caffeine and theophylline.

Approval Year

Conditions

Condition	Modality	Targets	Highest Phase	Product
Unknown 2578

PubMed

Title	Date	PubMed
Structure-activity relationships for the binding of ligands to xanthine or guanine phosphoribosyl-transferase from Toxoplasma gondii.	1995 Nov 9	7503772
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
Caffeine metabolism in a group of 67 patients with primary biliary cirrhosis.	2001 Jan	11204934
Biosynthesis, accumulation and degradation of theobromine in developing Theobroma cacao fruits.	2004 Apr	15128023
Prediction of genotoxicity of chemical compounds by statistical learning methods.	2005 Jun	15962942

Patents

Sample Use Guides

In Vivo Use Guide

Unknown

Route of Administration: Unknown

In Vitro Use Guide

Unknown

Substance Class	Chemical Created by `admin` on `Fri Dec 15 19:02:37 GMT 2023` Edited by `admin` on `Fri Dec 15 19:02:37 GMT 2023`
Record UNII	WS6X982OEC
Record Status	`Validated (UNII)`
Record Version

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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

3 MX

Common Name

English

THEOPHYLLINE RELATED COMPOUND B [USP IMPURITY]

Common Name

English

3-METHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE

Systematic Name

English

NSC-515466

Code

English

THEOPHYLLINE RELATED COMPOUND B [USP-RS]

Common Name

English

Code System Code Type Description

PUBCHEM

70639