Basic information
- CAS
870757-39-4- Standard SMILES
Cn1c(=O)c2c(nc(Br)n2CC(=O)c2cccc([N+](=O)[O-])c2)n(C)c1=O- InChIKey
JPBCMFXNEXQSEL-UHFFFAOYSA-N- Molecular formula
- C15H12BrN5O5
- Average molar mass
- 422.19 g/mol
- Monoisotopic mass
- 421.00218
Names & identifiers
- Preferred name
- 8-BR-1,3-Dimethyl-7-(2-(3-nitro-PH)-2-oxo-ethyl)-3,7-dihydro-purine-2,6-dione
- IUPAC
- 8-bromo-1,3-dimethyl-7-[2-(3-nitrophenyl)-2-oxoethyl]purine-2,6-dione
Names & synonyms
AKOS001138739Z1043783868-BR-1,3-DIMETHYL-7-(2-(3-NITRO-PH)-2-OXO-ETHYL)-3,7-DIHYDRO-PURINE-2,6-DIONE
Database identifiers
- CAS
870757-39-4- PubChem CID
- 3592811
- EC Number
- 153-622-0
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 640
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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