Basic information
- CAS
33426-53-8- Standard SMILES
CSc1nc2ncncc2[nH]1- InChIKey
OOUSHFSJKWPYDZ-UHFFFAOYSA-N- Molecular formula
- C6H6N4S
- Average molar mass
- 166.21 g/mol
- Monoisotopic mass
- 166.03131738
Names & identifiers
- Preferred name
- 8-(Methylthio)purine
- IUPAC
- 8-methylsulfanyl-7H-purine
- English name
- 1H-Purine, 8-(methylthio)-
- Molecular formula
- C6H6N4S
- Molecular weight
- 166.2
Names & synonyms
1H-Purine, 8-(methylthio)-8-(Methylthio)purinePurine, 8-(methylthio)-9H-Purine, 8-(methylthio)-NSC 24128AI3-502686I3KZE7926Thiopurine, 8-methyl-8-(METHYLTHIO)-9H-PURINENSC-24128UNII-6I3KZE7926DTXSID20187069
Show more names
RefChem:106859DTXCID80109560Purine, 8-(methylthio)-(8CI)1H-Purine, 8-(methylthio)-(9CI)OOUSHFSJKWPYDZ-UHFFFAOYSA-N33426-53-88-(Methylthio)-1H-purineMLS002638975
Database identifiers
- CAS
33426-53-8- PubChem CID
- 95217
- DTXSID
DTXSID20187069- ChEMBL
CHEMBL1724918- UNII
- 6I3KZE7926
- Nikkaji
- J113.498A
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 143
Physicochemical properties
- Melting point
- 257 · 257-259 °C
- Boiling point
- 318.3 · 318.3±25.0 °C(Predicted)
- Density
- 1.59 · 1.59±0.1 g/cm3(Predicted)
- pka
- 7.42 · 7.42±0.20(Predicted)
- FDA UNII
- 6 I3KZE7926 · 6I3KZE7926
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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