Basic information
- CAS
72898-65-8- Standard SMILES
Cn1c(=O)c2c(ncn2-c2ccc(N)cc2Cl)n(C)c1=O- InChIKey
KZSNKELONYOZRJ-UHFFFAOYSA-N- Molecular formula
- C13H12ClN5O2
- Average molar mass
- 305.72 g/mol
- Monoisotopic mass
- 305.0679523
Names & identifiers
- Preferred name
- 1H-Purine-2,6-dione, 3,7-dihydro-7-(4-amino-2-chlorophenyl)-1,3-dimethyl-
- IUPAC
- 7-(4-amino-2-chlorophenyl)-1,3-dimethylpurine-2,6-dione
Names & synonyms
72898-65-81H-Purine-2,6-dione, 3,7-dihydro-7-(4-amino-2-chlorophenyl)-1,3-dimethyl-7-(4-Amino-2-chlorophenyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione7-(4-amino-2-chlorophenyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneBRN 1163301Theophylline, 7-(4-amino-2-chlorophenyl)-NSC3432643,7-Dihydro-7-(4-amino-2-chlorophenyl)-1,3-dimethyl-1H-purine-2,6-dioneDTXSID30223189NSC 343264NSC-343264DS-009165
Show more names
7-(4-Amino-2-chloro-phenyl)-1,3-dimethyl-purine-2,6-dione7-(4-amino-2-chlorophenyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Database identifiers
- CAS
72898-65-8- PubChem CID
- 100676
- DTXSID
DTXSID30223189
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 84.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 462
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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