2-Thio-8-methylthiotheophylline
Basic information
- CAS
1784-69-6- Standard SMILES
CSc1nc2c([nH]1)c(=O)n(C)c(=S)n2C- InChIKey
YDGHQFFQQUAJHB-UHFFFAOYSA-N- Molecular formula
- C8H10N4OS2
- Average molar mass
- 242.3 g/mol
- Monoisotopic mass
- 242.0296033
Names & identifiers
- Preferred name
- 2-Thio-8-methylthiotheophylline
- IUPAC
- 1,3-dimethyl-8-methylsulfanyl-2-sulfanylidene-7H-purin-6-one
- English name
- 1,2,3,7-Tetrahydro-1,3-dimethyl-8-(methylthio)-2-thioxo-6H-purin-6-one
- Molecular weight
- 0
Names & synonyms
1784-69-62-Thio-8-methylthiotheophyllineRefChem:1064846Theophylline, (8-methylthio)-2-thio-1,3-dimethyl-8-(methylsulfanyl)-2-thioxo-1,2,3,7-tetrahydro-6h-purin-6-one1,3-dimethyl-8-methylsulfanyl-2-sulfanylidene-7H-purin-6-one1,3-Dimethyl-8-methylthio-2-thioxouric acidNSC95856Theophylline, 8-methylthio-2-thio-NSC 95856Uric acid, 1,3-dimethyl-8-methylthio-2-thio-DTXSID10939079
Show more names
8-Methylthio-2-thiotheophylline3,7-Dihydro-1,3-dimethyl-8-(methylthio)-2-thioxo-1H-purin-6(2H)-one1,2,3,7-Tetrahydro-1,3-dimethyl-8-(methylthio)-2-thioxo-6H-purin-6-one
2-Thio-(8-methylthio)theophyllineNSC-958566H-Purin-6-one, 1,2,3,7-tetrahydro-1,3-dimethyl-8-(methylthio)-2-thioxo-Uric acid,3-dimethyl-(8-methylthio)-2-thio-1,3-Dimethyl-(8-methylthio)-2-thioxouric acid6H-Purin-6-one,2,3,7-tetrahydro-1,3-dimethyl-8-(methylthio)-2-thioxo-1,3-Dimethyl-8-(methylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one
Database identifiers
- CAS
1784-69-6- PubChem CID
- 96963
- DTXSID
DTXSID10939079- Nikkaji
- J48.734A
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 311
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Related reactions
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Compound notes
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