7-(3-Bromopropyl)theophylline

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NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C10H13BrN4O2
Molecular Weight	301.14
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 7-(3-Bromopropyl)theophylline

Structure Search

SMILES

CN1C2=C(N(CCCBr)C=N2)C(=O)N(C)C1=O

InChI

InChIKey=IXYPCFPAFIVIGP-UHFFFAOYSA-N

InChI=1S/C10H13BrN4O2/c1-13-8-7(9(16)14(2)10(13)17)15(6-12-8)5-3-4-11/h6H,3-5H2,1-2H3

HIDE SMILES / InChI

Molecular Formula	C10H13BrN4O2
Molecular Weight	301.14
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 `Sat Dec 16 12:18:45 GMT 2023` Edited by `admin` on `Sat Dec 16 12:18:45 GMT 2023`
Record UNII	2TSM4WS9U4
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

7-(3-Bromopropyl)theophylline

Systematic Name

English

1H-Purine-2,6-dione, 7-(3-bromopropyl)-3,7-dihydro-1,3-dimethyl-

Systematic Name

English

7-(3-Bromopropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione

Systematic Name

English

Theophylline, 7-(3-bromopropyl)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

90018

Created by admin on Sat Dec 16 12:18:45 GMT 2023 , Edited by admin on Sat Dec 16 12:18:45 GMT 2023

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ECHA (EC/EINECS)

245-455-8

Created by admin on Sat Dec 16 12:18:45 GMT 2023 , Edited by admin on Sat Dec 16 12:18:45 GMT 2023

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EPA CompTox

DTXSID00177726

Created by admin on Sat Dec 16 12:18:45 GMT 2023 , Edited by admin on Sat Dec 16 12:18:45 GMT 2023

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FDA UNII

2TSM4WS9U4

Created by admin on Sat Dec 16 12:18:45 GMT 2023 , Edited by admin on Sat Dec 16 12:18:45 GMT 2023

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CAS

23146-06-7

Created by admin on Sat Dec 16 12:18:45 GMT 2023 , Edited by admin on Sat Dec 16 12:18:45 GMT 2023

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