Basic information
- CAS
6288-93-3- Standard SMILES
CCCSc1ncnc2nc[nH]c12- InChIKey
BNLUVMLJJNTHSU-UHFFFAOYSA-N- Molecular formula
- C8H10N4S
- Average molar mass
- 194.26 g/mol
- Monoisotopic mass
- 194.06261751
Names & identifiers
- Preferred name
- 6-(Propylthio)purine
- IUPAC
- 6-propylsulfanyl-7H-purine
- English name
- 6-(Propylthio)purine
- Molecular formula
- C8H10N4S
- Molecular weight
- 194.26
Names & synonyms
6-(Propylthio)purinePurine, 6-(propylthio)-6-(Propylthio)-9H-purine6-Propyl-MP6-n-Propylthiopurine6-PropylmercaptopurineQA 71NSC 115951H-Purine, 6-(propylthio)-QYX84RD9BLAI3-50228UNII-QYX84RD9BL
Show more names
6-(propylsulfanyl)-9H-purine
NSC-115956-N-PROPYLMERCAPTOPURINEDTXSID202120479H-PURINE, 6-(PROPYLTHIO)-RefChem:104118DTXCID201345386288-93-36-propylsulfanyl-7H-purine
Database identifiers
- CAS
6288-93-3- PubChem CID
- 94972
- DTXSID
DTXSID20212047- UNII
- QYX84RD9BL
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 166
Physicochemical properties
- Melting point
- 179 °C · 179 °C(Solv: water (7732-18-5))
- Boiling point
- 105 °C · 105°C (rough estimate)
- Density
- 1.2103 · 1.2103 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- pka
- 8.1 · 8.10±0.20(Predicted)
- FDA UNII
- 84 RD9BL · QYX84RD9BL
- Toxicity
- 50 intraperitoneal · LD50 intraperitoneal in mouse: 92880ug/kg
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 intraperitoneal in mouse: 92880ug/kg
Chemistry & industry
Suppliers5 total
Carbone Scientific CO., LTD[email protected]
SYNCHEM-OHG[email protected]
深圳爱拓化学有限公司0755- 33239182 · [email protected]
CHIMEX[email protected]
3B Scientific Corporation[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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