1-ALLYLTHEOBROMINE

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National Institutes of Health Divider Arrow

NCATS

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

Structure Search

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

Molecular Formula	C10H12N4O2
Molecular Weight	220.2279
Charge	0
Count

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

Approval Year

Patents

Patents

Substance Class	Chemical Created by `admin` on `Mon Mar 31 18:55:57 GMT 2025` Edited by `admin` on `Mon Mar 31 18:55:57 GMT 2025`
Record UNII	4JG7O04XYX
Record Status	`Validated (UNII)`
Record Version

Download

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

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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

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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

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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

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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

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