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Basic information
- CAS
6466-14-4- Standard SMILES
Cn1c(=O)c2[nH]c(SCc3ccccn3)nc2n(C)c1=S- InChIKey
JEQRSEYZISVMFU-UHFFFAOYSA-N- Molecular formula
- C13H13N5OS2
- Average molar mass
- 319.415 g/mol
- Monoisotopic mass
- 319.05615204
Names & identifiers
- Preferred name
- Theophylline, 8-((2-pyridylmethyl)thio)-2-thio-
- IUPAC
- 1,3-Dimethyl-8-{[(pyridin-2-yl)methyl]sulfanyl}-2-sulfanylidene-1,2,3,7-tetrahydro-6H-purin-6-one
- English name
- 8-[(2-Pyridylmethyl)thio]-1,3-dimethyl-3,7-dihydro-2-thioxo-1H-purin-6-one
- Molecular formula
- C13H13N5OS2
- Molecular weight
- 319.41
Names & synonyms
8-[(2-Pyridylmethyl)thio]-2-thiotheophylline8-[(2-Pyridylmethyl)thio]-1,3-dimethyl-3,7-dihydro-2-thioxo-1H-purin-6-one3,7-Dihydro-1,3-dimethyl-8-[(pyridin-2-yl)methylthio]-2-thioxo-1H-purin-6(2H)-one6H-Purin-6-one, 1,2,3,9-tetrahydro-1,3-dimethyl-8-[(2-pyridinylmethyl)thio]-2-thioxo-
Database identifiers
- CAS
6466-14-4- PubChem CID
- 97098
- DTXSID
DTXSID00214928- ChEMBL
CHEMBL1437436- UNII
- BA0N835VZI
- Nikkaji
- J20.531A
Properties
Physicochemical properties
- Boiling point
- 563.7 · 563.7±60.0 °C(Predicted)
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- pka
- 6.44 · 6.44±0.20(Predicted)
- FDA UNII
- 0 N835VZI · BA0N835VZI
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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