Basic information
- CAS
329703-08-4- Standard SMILES
Cn1c(=O)c2c(nc(NN=C3C(=O)Nc4ccc(Br)cc43)n2Cc2ccccc2)n(C)c1=O- InChIKey
KNPXDZFYZGVYJZ-UHFFFAOYSA-N- Molecular formula
- C22H18BrN7O3
- Average molar mass
- 508.3 g/mol
Names & identifiers
- Preferred name
- CID 5754935
- IUPAC
- 7-benzyl-8-[2-(5-bromo-2-oxoindol-3-yl)hydrazinyl]-1,3-dimethylpurine-2,6-dione
- English name
- 7-benzyl-8-[2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
- Molecular formula
- C22H18BrN7O3
- Molecular weight
- 508.33
Names & synonyms
7-benzyl-8-[2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione7-BENZYL-8-[(2Z)-2-(5-BROMO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)HYDRAZINO]-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE1H-Purine-2,6-dione, 8-[2-(5-bromo-1,2-dihydro-2-oxo-3H-indol-3-ylidene)hydrazinyl]-3,7-dihydro-1,3-dimethyl-7-(phenylmethyl)-
Database identifiers
- CAS
329703-08-4
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 1,010
Physicochemical properties
- Density
- 1.7 · 1.70±0.1 g/cm3(Predicted)
- pka
- 8.48 · 8.48±0.20(Predicted)
Chemistry & industry
Suppliers4 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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