Basic information
- CAS
4989-74-6- Standard SMILES
CCCCSc1nc2c([nH]1)c(=O)n(C)c(=S)n2C- InChIKey
NAOMXTHKMDASIF-UHFFFAOYSA-N- Molecular formula
- C11H16N4OS2
- Average molar mass
- 284.4 g/mol
- Monoisotopic mass
- 284.07655349
Names & identifiers
- Preferred name
- 8-(Butylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one
- IUPAC
- 8-butylsulfanyl-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
Names & synonyms
Theophylline, 8-butylthio-2-thio-4989-74-6Z71R3TI0Q2NSC-958848-(Butylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-oneRefChem:10746272-Thio-8-N-butylthiotheophyllineTheophylline, 8-(butylthio)-2-thio-MLS002703311Uric acid, 8-8-butylthio-1,3-dimethyl-2-thio-NSC 95884BRN 2990934
Show more names
NSC958848-(butylsulfanyl)-1,3-dimethyl-2-thioxo-1,2,3,7-tetrahydro-6h-purin-6-oneNCIOpen2_006261UNII-Z71R3TI0Q2CHEMBL1719228DTXSID30964464ZINC04628450AKOS030239931
Database identifiers
- CAS
4989-74-6- PubChem CID
- 96973
- DTXSID
DTXSID30964464- ChEMBL
CHEMBL1719228- UNII
- Z71R3TI0Q2
- Nikkaji
- J15.113K
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 352
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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