Basic information
- CAS
74039-73-9- Standard SMILES
Cn1c(=O)c2[nH]c(SCCC(C)(C)C)nc2n(C)c1=O- InChIKey
OQFWJOAZXUKWJO-UHFFFAOYSA-N- Molecular formula
- C13H20N4O2S
- Average molar mass
- 296.39 g/mol
- Monoisotopic mass
- 296.13069707
Names & identifiers
- Preferred name
- S-((3,3-Dimethylbutyl)thio)theophylline
- IUPAC
- 8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
Names & synonyms
Theophylline, S-((3,3-dimethylbutyl)thio)-S-((3,3-Dimethylbutyl)thio)theophyllineRK3ED3QFQ374039-73-9NSC 81473UNII-RK3ED3QFQ3NSC-81473DTXSID30224939S-[(3,3-Dimethylbutyl)thio]theophylline1H-Purine-2,6-dione, 8-((3,3-dimethylbutyl)thio)-3,7-dihydro-1,3-dimethyl-1H-PURINE-2,6-DIONE, 8-((3,3-DIMETHYLBUTYL)THIO)-3,9-DIHYDRO-1,3-DIMETHYL-RefChem:202920
Show more names
DTXCID101474301H-Purine-2,6-dione, 8-((3,3-dimethylbutyl)thio)-3,7-dihydro-1,3-dimethyl-(9CI)8-[(3,3-dimethylbutyl)sulfanyl]-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dioneNSC81473Theophylline,3-dimethylbutyl)thio]-WLN: T56 BM DN FNVNVJ CS2X1&1&1 F1 H11H-Purine-2, 8-[(3,3-dimethylbutyl)thio]-3,7-dihydro-1,3-dimethyl-
Database identifiers
- CAS
74039-73-9- PubChem CID
- 96604
- DTXSID
DTXSID30224939- UNII
- RK3ED3QFQ3
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 94.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 410
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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