1-BUTYLTHEOBROMINE

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NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C11H16N4O2
Molecular Weight	236.2703
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 1-BUTYLTHEOBROMINE

Structure Search

SMILES

CCCCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O

InChI

InChIKey=ZCUPBJOZMPROIJ-UHFFFAOYSA-N

InChI=1S/C11H16N4O2/c1-4-5-6-15-10(16)8-9(12-7-13(8)2)14(3)11(15)17/h7H,4-6H2,1-3H3

HIDE SMILES / InChI

Molecular Formula	C11H16N4O2
Molecular Weight	236.2703
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 19:00:22 GMT 2025` Edited by `admin` on `Mon Mar 31 19:00:22 GMT 2025`
Record UNII	AMU665LKFR
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

1-BUTYLTHEOBROMINE

Systematic Name

English

NSC-3111

Preferred Name

English

1H-PURINE-2,6-DIONE, 1-BUTYL-3,7-DIHYDRO-3,7-DIMETHYL-

Systematic Name

English

1-N-BUTYL-3,7-DIMETHYLXANTHINE

Systematic Name

English

THEOBROMINE, 1-BUTYL-

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID60150691

Created by admin on Mon Mar 31 19:00:22 GMT 2025 , Edited by admin on Mon Mar 31 19:00:22 GMT 2025

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FDA UNII

AMU665LKFR

Created by admin on Mon Mar 31 19:00:22 GMT 2025 , Edited by admin on Mon Mar 31 19:00:22 GMT 2025

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NSC

3111

Created by admin on Mon Mar 31 19:00:22 GMT 2025 , Edited by admin on Mon Mar 31 19:00:22 GMT 2025

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PUBCHEM

70835

Created by admin on Mon Mar 31 19:00:22 GMT 2025 , Edited by admin on Mon Mar 31 19:00:22 GMT 2025

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CAS

1143-30-2

Created by admin on Mon Mar 31 19:00:22 GMT 2025 , Edited by admin on Mon Mar 31 19:00:22 GMT 2025

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