Basic information
- CAS
147170-07-8- Standard SMILES
Cn1c2nc(Cl)nc-2c([O-])n(C)c1=O- InChIKey
XKHWSLTUHUEVES-UHFFFAOYSA-M- Molecular formula
- C7H6ClN4O2-
- Average molar mass
- 213.6 g/mol
- Monoisotopic mass
- 213.0179281
Overview
8-chlorotheophylline(1-) is the anion resulting from the removal of the proton fron the purine ring of 8-chlorotheophylline. It is a conjugate base of an 8-chlorotheophylline.
Names & identifiers
- Preferred name
- 8-Chlorotheophylline(1-)
- IUPAC
- 8-chloro-1,3-dimethyl-2-oxopurin-6-olate
Names & synonyms
8-chlorotheophylline(1-)8-chloro-1,3-dimethyl-2-oxopurin-6-olate8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-ide8-chlorotheophylline anionCHEBI:59778DTXSID5011715701,3-dimethyl-8-chloroxanthine anion1,3-dimethyl-8-chloroxanthine(1-)147170-07-8Q271268951H-Purine-2,6-dione, 8-chloro-3,9-dihydro-1,3-dimethyl-, ion(1-)
Database identifiers
- CAS
147170-07-8- PubChem CID
- 5230730
- DTXSID
DTXSID501171570- ChEBI
CHEBI:59778
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 71.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- -1
- Complexity
- 412
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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