U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

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 of 3-METHYLXANTHINE

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

3-Methylxanthine is a metabolite of caffeine and theophylline.

Approval Year

Conditions

Conditions

ConditionModalityTargetsHighest PhaseProduct
PubMed

PubMed

TitleDatePubMed
Determination of urinary methylated purine pattern by high-performance liquid chromatography.
2001 Feb 10
Prediction of genotoxicity of chemical compounds by statistical learning methods.
2005 Jun
A simple HPLC method for the quantification of mizoribine in human serum: pharmacokinetic applications.
2008 Nov
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
  • Download
Name Type Language
3-METHYLXANTHINE
Systematic Name English
THEOPHYLLINE RELATED COMPOUND B
USP-RS  
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
Created by admin on Fri Dec 15 19:02:38 GMT 2023 , Edited by admin on Fri Dec 15 19:02:38 GMT 2023
PRIMARY
MESH
C029703
Created by admin on Fri Dec 15 19:02:38 GMT 2023 , Edited by admin on Fri Dec 15 19:02:38 GMT 2023
PRIMARY
CHEBI
62208
Created by admin on Fri Dec 15 19:02:38 GMT 2023 , Edited by admin on Fri Dec 15 19:02:38 GMT 2023
PRIMARY
CAS
1076-22-8
Created by admin on Fri Dec 15 19:02:38 GMT 2023 , Edited by admin on Fri Dec 15 19:02:38 GMT 2023
PRIMARY
EPA CompTox
DTXSID90148107
Created by admin on Fri Dec 15 19:02:38 GMT 2023 , Edited by admin on Fri Dec 15 19:02:38 GMT 2023
PRIMARY
RS_ITEM_NUM
1653026
Created by admin on Fri Dec 15 19:02:38 GMT 2023 , Edited by admin on Fri Dec 15 19:02:38 GMT 2023
PRIMARY
ECHA (EC/EINECS)
214-058-1
Created by admin on Fri Dec 15 19:02:38 GMT 2023 , Edited by admin on Fri Dec 15 19:02:38 GMT 2023
PRIMARY
CHEBI
62207
Created by admin on Fri Dec 15 19:02:38 GMT 2023 , Edited by admin on Fri Dec 15 19:02:38 GMT 2023
PRIMARY
FDA UNII
WS6X982OEC
Created by admin on Fri Dec 15 19:02:38 GMT 2023 , Edited by admin on Fri Dec 15 19:02:38 GMT 2023
PRIMARY
NSC
515466
Created by admin on Fri Dec 15 19:02:38 GMT 2023 , Edited by admin on Fri Dec 15 19:02:38 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE ACTIVE
PARENT -> METABOLITE
Related Record Type Details
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
USP
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
EP