Basic information
- CAS
6616-05-3- Standard SMILES
CCCSc1nc2c([nH]1)c(=S)n(C)c(=S)n2C- InChIKey
IPBFBAWZCNXDPU-UHFFFAOYSA-N- Molecular formula
- C10H14N4S3
- Average molar mass
- 286.4 g/mol
- Monoisotopic mass
- 286.03805998
Names & identifiers
- Preferred name
- 2,6-Dithio-8-propylthiotheophylline
- IUPAC
- 1,3-dimethyl-8-propylsulfanyl-7H-purine-2,6-dithione
- English name
- 3,7-Dihydro-1,3-dimethyl-8-(propylthio)-1H-purine-2,6-dithione
- Molecular weight
- 0
Names & synonyms
Theophylline, 8-(propylthio)dithio-2,6-Dithio-8-propylthiotheophylline45NP6DZN4UTheophylline, 2,6-dithio-8-propylthio-2,6-Dithio-8-(N-propylthio)theophyllineNSC 95870NSC-95870UNII-45NP6DZN4U2,6-Dithio-8-n-propylthiotheophyllineBRN 1131323Theophylline, 2,6-dithio-(8-propylthio)-DTXSID50216351
Show more names
1,3-Dimethyl-8-(propylthio)-1H-purine-2,6(3H,7H)-dithione3,7-Dihydro-1,3-dimethyl-8-(propylthio)-1H-purine-2,6-dithione
Uric acid, 1,3-dimethyl-2,6-dithio-8-propylthio-1H-PURINE-2,6-DITHIONE, 3,9-DIHYDRO-1,3-DIMETHYL-8-(PROPYLTHIO)-3,9-DIHYDRO-1,3-DIMETHYL-8-(PROPYLTHIO)-1H-PURINE-2,6-DITHIONERefChem:197467DTXCID501388426616-05-3NSC95870NCIOpen2_006258
Database identifiers
- CAS
6616-05-3- PubChem CID
- 3034530
- DTXSID
DTXSID50216351- UNII
- 45NP6DZN4U
- Nikkaji
- J48.727I
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 336
Physicochemical properties
- FDA UNII
- 45 NP6DZN4U · 45NP6DZN4U
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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