9-octadecyl-3H-purine-6-thione
Basic information
- CAS
82191-99-9- Standard SMILES
CCCCCCCCCCCCCCCCCCn1cnc2c(=S)nc[nH]c21- InChIKey
OCHJQYOULIKOHC-UHFFFAOYSA-N- Molecular formula
- C23H40N4S
- Average molar mass
- 404.7 g/mol
- Monoisotopic mass
- 404.29736847
Names & identifiers
- Preferred name
- 9-octadecyl-3H-purine-6-thione
- IUPAC
- 9-octadecyl-3H-purine-6-thione
Names & synonyms
82191-99-99-octadecyl-3H-purine-6-thioneNSC2851239-octadecyl-3,9-dihydro-6H-purine-6-thioneDTXSID30397975NSC-285123DS-009467
Database identifiers
- CAS
82191-99-9- PubChem CID
- 3922045
- DTXSID
DTXSID30397975
Properties
Computed structural properties
- XLogP
- 8.8
- Topological polar surface area
- 74.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 17
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 440
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Compound notes
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