Basic information
- Standard SMILES
CCCCCCCSc1ncnc2nc[nH]c12- InChIKey
AJMDBPAFRPBUDE-UHFFFAOYSA-N- Molecular formula
- C12H18N4S
- Average molar mass
- 250.37 g/mol
- Monoisotopic mass
- 250.12521758
Names & identifiers
- Preferred name
- 6-(Heptylthio)-1H-purine
- IUPAC
- 6-heptylsulfanyl-7H-purine
- English name
- 6-N-HEPTYLMERCAPTOPURINE
- Molecular formula
- C12H18N4S
- Molecular weight
- 250.36
Names & synonyms
83277-80-96-n-Heptylmercaptopurine6-(Heptylthio)-1H-purine6-heptylsulfanyl-7H-purine6-(Heptylthio)-7H-purine6-(heptylthio)-9H-purineNSC-22778Purine, 6-(heptylthio)-EINECS 280-364-7RVM8B7YGR36-(heptylsulfanyl)-7H-purine1H-Purine, 6-(heptylthio)-
Show more names
6-(HEPTYLTHIO)PURINE6-HEPTYLMERCAPTOPURINEMercaptopurine Impurity 319H-Purine, 6-(heptylthio)-
SCHEMBL9465617DTXSID00232243AJMDBPAFRPBUDE-UHFFFAOYSA-NNSC22778NSC 227786-n-Heptylmercaptopurine, crystallineAKOS024319067NS00038245
Database identifiers
- CAS
83277-80-9- PubChem CID
- 95192
- DTXSID
DTXSID00232243- UNII
- RVM8B7YGR3
- EC Number
- 280-364-7
- Nikkaji
- J326.782B
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 79.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- form
- crystalline
- WGK Germany
- 3 · 3
Safety & regulation
Safety data
- wgk
- 3
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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