1,2,3,9-Tetrahydro-1,3-dimethyl-8-(octylthio)-2-thioxo-6H-purin-6-one
Basic information
- CAS
4951-42-2- Standard SMILES
CCCCCCCCSc1nc2c([nH]1)c(=O)n(C)c(=S)n2C- InChIKey
WUJXDMHEUKWCEC-UHFFFAOYSA-N- Molecular formula
- C15H24N4OS2
- Average molar mass
- 340.5 g/mol
- Monoisotopic mass
- 340.13915375
Names & identifiers
- Preferred name
- 1,2,3,9-Tetrahydro-1,3-dimethyl-8-(octylthio)-2-thioxo-6H-purin-6-one
- IUPAC
- 1,3-dimethyl-8-octylsulfanyl-2-sulfanylidene-7H-purin-6-one
- English name
- 1,2,3,7-Tetrahydro-1,3-dimethyl-8-(octylthio)-2-thioxo-6H-purin-6-one
- Molecular formula
- C15H24N4OS2
- Molecular weight
- 340.51
Names & synonyms
Theophylline, 8-octylthio-2-thio-4951-42-2EXR9I9CF1UNSC-95913DTXSID301978161,2,3,9-Tetrahydro-1,3-dimethyl-8-(octylthio)-2-thioxo-6H-purin-6-oneRefChem:1051958DTXCID901203072-Thio-8-(N-octylthio)theophyllineTheophylline, (8-octylthio)-2-thio-Theophylline, 8-(octylthio)-2-thio-2-Thio-8-n-octylthiotheophylline
Show more names
8-(Octylthio)-2-thiotheophylline1,2,3,7-Tetrahydro-1,3-dimethyl-8-(octylthio)-2-thioxo-6H-purin-6-one
NSC 95913BRN 1147669NSC95913UNII-EXR9I9CF1U1,3-Dimethyl-8-(octylsulfanyl)-2-sulfanylidene-1,2,3,7-tetrahydro-6H-purin-6-one6H-PURIN-6-ONE, 1,2,3,9-TETRAHYDRO-1,3-DIMETHYL-8-(OCTYLTHIO)-2-THIOXO-
Database identifiers
- CAS
4951-42-2- PubChem CID
- 96987
- DTXSID
DTXSID30197816- UNII
- EXR9I9CF1U
- Nikkaji
- J54.391H
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 407
Physicochemical properties
- Melting point
- 163 · 163-164 °C
- Boiling point
- 516.5 · 516.5±60.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 6.85 · 6.85±0.20(Predicted)
- FDA UNII
- 9 I9CF1U · EXR9I9CF1U
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Compound notes
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