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Basic information
- CAS
6466-31-5- Standard SMILES
Cn1c(=O)c2[nH]c(CCCCCc3nc4c([nH]3)c(=O)n(C)c(=S)n4C)nc2n(C)c1=S- InChIKey
BCADCRQRLZMCMC-UHFFFAOYSA-N- Molecular formula
- C19H24N8O2S2
- Average molar mass
- 460.589 g/mol
- Monoisotopic mass
- 460.14636401
Names & identifiers
- Preferred name
- Theophylline, 8,8'-pentamethylenebis(2-thio-
- IUPAC
- 8,8'-(Pentane-1,5-diyl)bis(1,3-dimethyl-2-sulfanylidene-1,2,3,7-tetrahydro-6H-purin-6-one)
- English name
- 8,8'-(1,5-Pentanediyl)bis(3,7-dihydro-1,3-dimethyl-2-thioxo-6H-purin-6-one)
- Molecular formula
- C19H24N8O2S2
- Molecular weight
- 460.58
Names & synonyms
8,8'-Pentamethylenebis(2-thiotheophylline)Theophylline, 8,8'-pentamethylenebis[2-thio- (7CI,8CI)8,8'-(1,5-Pentanediyl)bis(3,7-dihydro-1,3-dimethyl-2-thioxo-6H-purin-6-one)8,8'-Pentamethylenebis[3,7-dihydro-1,3-dimethyl-2-thioxo-1H-purin-6(2H)-one]
Database identifiers
- CAS
6466-31-5- PubChem CID
- 201650
- DTXSID
DTXSID70214935- Nikkaji
- J20.530C
Properties
Physicochemical properties
- Melting point
- 350 °C · >350 °C
- Boiling point
- 792 · 792.0±70.0 °C(Predicted)
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- pka
- 8.2 · 8.20±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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