Basic information
- CAS
1604-79-1- Standard SMILES
Cn1c(=O)c2c(nc(Cl)n2Cc2ccc([N+](=O)[O-])cc2)n(C)c1=O- InChIKey
XKRHRNHJGNHEPT-UHFFFAOYSA-N- Molecular formula
- C14H12ClN5O4
- Average molar mass
- 349.73 g/mol
- Monoisotopic mass
- 349.0577816
Names & identifiers
- Preferred name
- 8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione
- IUPAC
- 8-chloro-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
Names & synonyms
1604-79-1NSC2780728-chloro-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione8-Chloro-1,3-dimethyl-7-(4-nitrobenzyl)-3,7-dihydro-1H-purine-2,6-dione8-Chloro-1,3-dimethyl-7-[(4-nitrophenyl)methyl]-3,7-dihydro-1H-purine-2,6-dioneOprea1_544832SCHEMBL555429DTXSID80313882XKRHRNHJGNHEPT-UHFFFAOYSA-NSTK763621AKOS001618206NSC-278072
Show more names
Theophylline, 8-chloro-7-(p-nitrobenzyl)-ST50113443AE-641/12845333SR-01000457469SR-01000457469-18-Chloro-1,3-dimethyl-7-(4-nitro-benzyl)-3,7-dihydro-purine-2,6-dione8-chloro-1,3-dimethyl-7-(4-nitrobenzyl)-1H-purine-2,6(3H,7H)-dione8-chloro-7-{4-nitrobenzyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Database identifiers
- CAS
1604-79-1- PubChem CID
- 322142
- DTXSID
DTXSID80313882
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 548
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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