9-Butyl-6-{[(2-nitrophenyl)methyl]sulfanyl}-9H-purin-2-amine
Basic information
- CAS
94093-91-1- Standard SMILES
CCCCn1cnc2c(SCc3ccccc3[N+](=O)[O-])nc(N)nc21- InChIKey
MDVPCQIBRHLHDG-UHFFFAOYSA-N- Molecular formula
- C16H18N6O2S
- Average molar mass
- 358.4 g/mol
- Monoisotopic mass
- 358.12119501
Names & identifiers
- Preferred name
- 9-Butyl-6-{[(2-nitrophenyl)methyl]sulfanyl}-9H-purin-2-amine
- IUPAC
- 9-butyl-6-[(2-nitrophenyl)methylsulfanyl]purin-2-amine
Names & synonyms
94093-91-19-Butyl-6-((2-nitrobenzyl)thio)-9H-purin-2-amineNSC45155DTXSID402863869-Butyl-6-{[(2-nitrophenyl)methyl]sulfanyl}-9H-purin-2-amineNSC-45155
Database identifiers
- CAS
94093-91-1- PubChem CID
- 239744
- DTXSID
DTXSID40286386
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 141 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 451
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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