1-(3-CARBOXYPROPYL)THEOBROMINE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C11H14N4O4
Molecular Weight	266.2533
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 1-(3-CARBOXYPROPYL)THEOBROMINE

Structure Search

SMILES

CN1C=NC2=C1C(=O)N(CCCC(O)=O)C(=O)N2C

InChI

InChIKey=WKASGTGXOGALBG-UHFFFAOYSA-N

InChI=1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)

HIDE SMILES / InChI

Molecular Formula	C11H14N4O4
Molecular Weight	266.2533
Charge	0
Count

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

Approval Year

PubMed

Title	Date	PubMed
Effects of pentoxifylline and its metabolites on platelet aggregation in whole blood from healthy humans.	2008-03-10	18155691
Pentoxifylline and its major oxidative metabolites exhibit different pharmacological properties.	2006-03-27	16545799

Substance Class	Chemical Created by `admin` on `Mon Mar 31 21:38:42 GMT 2025` Edited by `admin` on `Mon Mar 31 21:38:42 GMT 2025`
Record UNII	B88HVM1NMZ
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

1-(3-CARBOXYPROPYL)THEOBROMINE

Systematic Name

English

1-(3'-CARBOXYPROPYL)-3,7-DIMETHYLXANTHINE

Preferred Name

English

PENTOXIFYLLINE METABOLITE M5

Common Name

English

1-(3-CARBOXYPROPYL)-3,7-DIMETHYLXANTHINE

Systematic Name

English

1-(3-CARBOXYPROPYL)3,7-DIMETHYLXANTINE

Common Name

English

1H-PURINE-1-BUTANOIC ACID, 2,3,6,7-TETRAHYDRO-3,7-DIMETHYL-2,6-DIOXO-

Common Name

English

3,7-DIMETHYL-1-(3-CARBOXYPROPYL)XANTHINE

Systematic Name

English

Code System Code Type Description

CAS

6493-07-8

Created by admin on Mon Mar 31 21:38:42 GMT 2025 , Edited by admin on Mon Mar 31 21:38:42 GMT 2025

PRIMARY

FDA UNII

B88HVM1NMZ

Created by admin on Mon Mar 31 21:38:42 GMT 2025 , Edited by admin on Mon Mar 31 21:38:42 GMT 2025

PRIMARY

EPA CompTox

DTXSID40215232

Created by admin on Mon Mar 31 21:38:42 GMT 2025 , Edited by admin on Mon Mar 31 21:38:42 GMT 2025

PRIMARY

PUBCHEM

151419

Created by admin on Mon Mar 31 21:38:42 GMT 2025 , Edited by admin on Mon Mar 31 21:38:42 GMT 2025

PRIMARY

Related Record Type Details


					SD6QCT3TSU

PENTOXIFYLLINE

PARENT -> METABOLITE ACTIVE

Comments:

OCCURS DURING FIRST PASS METABOLISM. CONCENTRATION MAY 10x HIGHER THAN PENTOXIFYLLINE

Interaction Type:

MAJOR

Qualification:

PLASMA

Amount: