butyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate
Basic information
- CAS
59921-66-3- Standard SMILES
CCCCOC(=O)c1cc([N+](=O)[O-])c(SC2=NC=NC3=NC=NC32)c([N+](=O)[O-])c1- InChIKey
XEHWNZOSDHSXDA-UHFFFAOYSA-N- Molecular formula
- C16H14N6O6S
- Average molar mass
- 418.4 g/mol
- Monoisotopic mass
- 418.06955336
Names & identifiers
- Preferred name
- butyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate
- IUPAC
- butyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoate
Names & synonyms
butyl 3,5-dinitro-4-(5H-purin-6-ylsulfanyl)benzoateDTXSID70330326Butyl 3,5-dinitro-4-[(5H-purin-6-yl)sulfanyl]benzoate
Database identifiers
- CAS
59921-66-3- PubChem CID
- 428890
- DTXSID
DTXSID70330326
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 193 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 777
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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