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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

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

Approval Year

Name Type Language
7-(3-Chloropropyl)theophylline
Common Name English
7-(3-Chloropropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
Systematic Name English
Theophylline, 7-(3-chloropropyl)-
Common 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 Sat Dec 16 12:05:27 GMT 2023 , Edited by admin on Sat Dec 16 12:05:27 GMT 2023
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CAS
2770-66-3
Created by admin on Sat Dec 16 12:05:27 GMT 2023 , Edited by admin on Sat Dec 16 12:05:27 GMT 2023
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ECHA (EC/EINECS)
220-462-9
Created by admin on Sat Dec 16 12:05:27 GMT 2023 , Edited by admin on Sat Dec 16 12:05:27 GMT 2023
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EPA CompTox
DTXSID90182066
Created by admin on Sat Dec 16 12:05:27 GMT 2023 , Edited by admin on Sat Dec 16 12:05:27 GMT 2023
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PUBCHEM
76011
Created by admin on Sat Dec 16 12:05:27 GMT 2023 , Edited by admin on Sat Dec 16 12:05:27 GMT 2023
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