Basic information
- CAS
6466-10-0- Standard SMILES
CCCCCCCCCCSc1nc2c([nH]1)c(=O)n(C)c(=S)n2C- InChIKey
QHQKXMOBJVNMNT-UHFFFAOYSA-N- Molecular formula
- C17H28N4OS2
- Average molar mass
- 368.6 g/mol
- Monoisotopic mass
- 368.17045388
Names & identifiers
- Preferred name
- 8-(Decylthio)-2-thiotheophylline
- IUPAC
- 8-decylsulfanyl-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
- English name
- 1,3-Dimethyl-8-(decylthio)-2-thioxo-2,3-dihydro-7H-purin-6(1H)-one
- Molecular formula
- C17H28N4OS2
- Molecular weight
- 0
Names & synonyms
Theophylline, 8-decylthio-2-thio-6466-10-08-(Decylthio)-2-thiotheophyllineUV0NXM41YYNSC-95923DTXSID60214924RefChem:1074631DTXCID901374152-Thio-8-N-(decylthio)theophylline2-Thio-8-n-decylthiotheophyllineNSC 95923BRN 1154406
Show more names
8-Decylthio-2-thiotheophylline8-(Decylthio)-3,7-dihydro-1,3-dimethyl-2-thioxo-1H-purin-6(2H)-one8-decylsulfanyl-1,3-dimethyl-2-thioxo-1,2,3,7(9)-tetrahydro-purin-6-one
Uric acid, 8-decylthio-1,3-dimethyl-2-thio-NSC95923Theophylline, 8-(decylthio)-2-thio-UNII-UV0NXM41YY1,3-Dimethyl-8-(decylthio)-2-thioxo-2,3-dihydro-7H-purin-6(1H)-one6H-PURIN-6-ONE, 8-(DECYLTHIO)-1,2,3,9-TETRAHYDRO-1,3-DIMETHYL-2-THIOXO-8-(Decylsulfanyl)-1,3-dimethyl-2-sulfanylidene-1,2,3,7-tetrahydro-6H-purin-6-one8-(DECYLTHIO)-1,2,3,9-TETRAHYDRO-1,3-DIMETHYL-2-THIOXO-6H-PURIN-6-ONE
Database identifiers
- CAS
6466-10-0- PubChem CID
- 201648
- DTXSID
DTXSID60214924- UNII
- UV0NXM41YY
- Nikkaji
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 435
Physicochemical properties
- FDA UNII
- 0 NXM41YY · UV0NXM41YY
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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