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Details

Stereochemistry ACHIRAL
Molecular Formula C10H12N4O2
Molecular Weight 220.2279
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1-ALLYLTHEOBROMINE

SMILES

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

InChI

InChIKey=BTFHIKZOEZREBX-UHFFFAOYSA-N
InChI=1S/C10H12N4O2/c1-4-5-14-9(15)7-8(11-6-12(7)2)13(3)10(14)16/h4,6H,1,5H2,2-3H3

HIDE SMILES / InChI

Approval Year

Patents
Name Type Language
NSC-40882
Preferred Name English
1-ALLYLTHEOBROMINE
Systematic Name English
1H-PURINE-2,6-DIONE, 3,7-DIHYDRO-3,7-DIMETHYL-1-(2-PROPEN-1-YL)-
Systematic Name English
1-ALLYL-3,7-DIHYDRO-3,7-DIMETHYL-2,6-DIOXOPURINE
Systematic Name English
THEOBROMINE, 1-ALLYL-
Systematic Name English
N1-ALLYLTHEOBROMINE
Systematic Name English
Code System Code Type Description
CAS
2530-99-6
Created by admin on Mon Mar 31 18:55:57 GMT 2025 , Edited by admin on Mon Mar 31 18:55:57 GMT 2025
PRIMARY
PUBCHEM
237430
Created by admin on Mon Mar 31 18:55:57 GMT 2025 , Edited by admin on Mon Mar 31 18:55:57 GMT 2025
PRIMARY
EPA CompTox
DTXSID10948141
Created by admin on Mon Mar 31 18:55:57 GMT 2025 , Edited by admin on Mon Mar 31 18:55:57 GMT 2025
PRIMARY
NSC
40882
Created by admin on Mon Mar 31 18:55:57 GMT 2025 , Edited by admin on Mon Mar 31 18:55:57 GMT 2025
PRIMARY
FDA UNII
4JG7O04XYX
Created by admin on Mon Mar 31 18:55:57 GMT 2025 , Edited by admin on Mon Mar 31 18:55:57 GMT 2025
PRIMARY