Hexadecyl 3,5-dinitro-2-(7H-purin-6-ylsulfanyl)benzoate
Basic information
- CAS
59921-63-0- Standard SMILES
CCCCCCCCCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12- InChIKey
ICLGESMTMDAOGE-UHFFFAOYSA-N- Molecular formula
- C28H38N6O6S
- Average molar mass
- 586.7 g/mol
- Monoisotopic mass
- 586.25735413
Names & identifiers
- Preferred name
- Hexadecyl 3,5-dinitro-2-(7H-purin-6-ylsulfanyl)benzoate
- IUPAC
- hexadecyl 3,5-dinitro-2-(7H-purin-6-ylsulfanyl)benzoate
Names & synonyms
59921-63-0Hexadecyl 3,5-dinitro-2-(7H-purin-6-ylsulfanyl)benzoateDTXSID80398295NSC244718NSC-244718DS-007124Hexadecyl 3,5-dinitro-2-[(7H-purin-6-yl)sulfanyl]benzoateBenzoic acid, 3,5-dinitro-2-(1H-purin-6-ylthio)-, hexadecyl esterBenzoic acid,5-dinitro-2-(1H-purin-6-ylthio)-, hexadecyl ester
Database identifiers
- CAS
59921-63-0- PubChem CID
- 3968385
- DTXSID
DTXSID80398295
Properties
Computed structural properties
- XLogP
- 9.8
- Topological polar surface area
- 198 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 19
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 799
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Compound notes
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