Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:59771 - 8-chlorotheophylline
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
8-chlorotheophylline
ChEBI ID
CHEBI:59771
Definition
1,3-Dimethylxanthine in which the hydrogen at position 8 is substituted by chlorine.
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
Formula
C7H7ClN4O2
Net Charge
0
Average Mass
214.60900
Monoisotopic Mass
214.02575
InChI
InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChIKey
RYIGNEOBDRVTHA-UHFFFAOYSA-N
SMILES
Cn1c2nc(Cl)[nH]c2c(=O)n(C)c1=O
Roles Classification
Application
(s):
central nervous system stimulant
Any drug that enhances the activity of the central nervous system.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
8-chlorotheophylline (
CHEBI:59771
)
has role
central nervous system stimulant (
CHEBI:35337
)
8-chlorotheophylline (
CHEBI:59771
)
is a
organochlorine compound (
CHEBI:36683
)
8-chlorotheophylline (
CHEBI:59771
)
is a
purines (
CHEBI:26401
)
8-chlorotheophylline (
CHEBI:59771
)
is conjugate acid of
8-chlorotheophylline(1−) (
CHEBI:59778
)
Incoming
8-chlorotheophylline(1−) (
CHEBI:59778
)
is conjugate base of
8-chlorotheophylline (
CHEBI:59771
)
IUPAC Name
8-chloro-1,3-dimethyl-3,7-dihydro-1
H
-purine-2,6-dione
Synonyms
Sources
1,3-dimethyl-8-chloroxanthine
ChemIDplus
8-chloro-3,7-dihydro-1,3-dimethyl-1
H
-purine-2,6-dione
ChemIDplus
Registry Numbers
Types
Sources
203068
Beilstein Registry Number
Beilstein
203068
Reaxys Registry Number
Reaxys
85-18-7
CAS Registry Number
ChemIDplus
Last Modified
25 July 2011