7-(3-Chloropropyl)theophylline

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NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C10H13ClN4O2
Molecular Weight	256.689
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 7-(3-Chloropropyl)theophylline

Structure Search

SMILES

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

InChI

InChIKey=MORVOYPJRATMRS-UHFFFAOYSA-N

InChI=1S/C10H13ClN4O2/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	C10H13ClN4O2
Molecular Weight	256.689
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 `Tue Apr 01 18:12:44 GMT 2025` Edited by `admin` on `Tue Apr 01 18:12:44 GMT 2025`
Record UNII	2C2KFZ8SFT
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Theophylline, 7-(3-chloropropyl)-

Preferred Name

English

7-(3-Chloropropyl)theophylline

Common Name

English

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

Systematic Name

English

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

Systematic Name

English

Code System Code Type Description

FDA UNII

2C2KFZ8SFT

Created by admin on Tue Apr 01 18:12:44 GMT 2025 , Edited by admin on Tue Apr 01 18:12:44 GMT 2025

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CAS

2770-66-3

Created by admin on Tue Apr 01 18:12:44 GMT 2025 , Edited by admin on Tue Apr 01 18:12:44 GMT 2025

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ECHA (EC/EINECS)

220-462-9

Created by admin on Tue Apr 01 18:12:44 GMT 2025 , Edited by admin on Tue Apr 01 18:12:44 GMT 2025

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EPA CompTox

DTXSID90182066

Created by admin on Tue Apr 01 18:12:44 GMT 2025 , Edited by admin on Tue Apr 01 18:12:44 GMT 2025

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PUBCHEM

76011

Created by admin on Tue Apr 01 18:12:44 GMT 2025 , Edited by admin on Tue Apr 01 18:12:44 GMT 2025

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