Basic information
- CAS
6466-11-1- Standard SMILES
CCCCCCCCCCCSc1nc2c([nH]1)c(=O)n(C)c(=S)n2C- InChIKey
AMIHARDZZIHHLH-UHFFFAOYSA-N- Molecular formula
- C18H30N4OS2
- Average molar mass
- 382.6 g/mol
- Monoisotopic mass
- 382.18610394
Names & identifiers
- Preferred name
- 1,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-6H-purin-6-one
- IUPAC
- 1,3-dimethyl-2-sulfanylidene-8-undecylsulfanyl-7H-purin-6-one
Names & synonyms
Theophylline, 2-thio-8-undecylthio-I28RYF7SIDNSC-979956466-11-1DTXSID202149251,2,3,9-Tetrahydro-1,3-dimethyl-2-thioxo-8-(undecylthio)-6H-purin-6-oneRefChem:1051956DTXCID501374162-Thio-8-(N-undecylthio)theophyllineTheophylline, 2-thio-(8-undecylthio)-Theophylline, 2-thio-8-(undecylthio)-2-Thio-8-n-undecylthiotheophylline
Show more names
NSC97995NSC 97995BRN 1158301UNII-I28RYF7SIDUric acid, 1,3-dimethyl-2-thio-8-undecylthio-Uric acid,3-dimethyl-2-thio-(8-undecylthio)-1,3-Dimethyl-2-sulfanylidene-8-(undecylsulfanyl)-1,2,3,7-tetrahydro-6H-purin-6-one6H-PURIN-6-ONE, 1,2,3,9-TETRAHYDRO-1,3-DIMETHYL-2-THIOXO-8-(UNDECYLTHIO)-
Database identifiers
- CAS
6466-11-1- PubChem CID
- 97057
- DTXSID
DTXSID20214925- UNII
- I28RYF7SID
- Nikkaji
- J54.378K
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 449
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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