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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

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

PubMed

TitleDatePubMed
Substance Class Chemical
Created
by admin
on Sat Dec 16 06:51:55 UTC 2023
Edited
by admin
on Sat Dec 16 06:51:55 UTC 2023
Record UNII
B88HVM1NMZ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1-(3-CARBOXYPROPYL)THEOBROMINE
Systematic Name English
PENTOXIFYLLINE METABOLITE M5
Common Name English
1-(3-CARBOXYPROPYL)-3,7-DIMETHYLXANTHINE
Systematic Name English
1-(3'-CARBOXYPROPYL)-3,7-DIMETHYLXANTHINE
Common 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 Sat Dec 16 06:51:55 UTC 2023 , Edited by admin on Sat Dec 16 06:51:55 UTC 2023
PRIMARY
FDA UNII
B88HVM1NMZ
Created by admin on Sat Dec 16 06:51:55 UTC 2023 , Edited by admin on Sat Dec 16 06:51:55 UTC 2023
PRIMARY
EPA CompTox
DTXSID40215232
Created by admin on Sat Dec 16 06:51:55 UTC 2023 , Edited by admin on Sat Dec 16 06:51:55 UTC 2023
PRIMARY
PUBCHEM
151419
Created by admin on Sat Dec 16 06:51:55 UTC 2023 , Edited by admin on Sat Dec 16 06:51:55 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE ACTIVE
OCCURS DURING FIRST PASS METABOLISM. CONCENTRATION MAY 10x HIGHER THAN PENTOXIFYLLINE
MAJOR
PLASMA