Basic information
- CAS
6466-12-2- Standard SMILES
CCCCCCCCCCCCSc1nc2c([nH]1)c(=O)n(C)c(=S)n2C- InChIKey
PEAOVXMJAWPZGN-UHFFFAOYSA-N- Molecular formula
- C19H32N4OS2
- Average molar mass
- 396.6 g/mol
- Monoisotopic mass
- 396.201754
Names & identifiers
- Preferred name
- 8-(Dodecylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one
- IUPAC
- 8-dodecylsulfanyl-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
- English name
- 1,3-Dimethyl-8-(dodecylthio)-2-thioxo-1,3,6,7-tetrahydro-2H-purin-6-one
- Molecular weight
- 0
Names & synonyms
Theophylline, 8-dodecylthio-2-thio-NDU4NEG8F2NSC-979966466-12-2DTXSID802149268-(Dodecylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-oneRefChem:1074633DTXCID101374172-Thio-8-(N-dodecylthio)theophyllineTheophylline, (8-dodecylthio)-2-thio-Theophylline, 8-(dodecylthio)-2-thio-2-Thio-8-n-dodecylthiotheophylline
Show more names
8-Dodecylthio-2-thiotheophylline8-(Dodecylthio)-2-thiotheophylline3,7-Dihydro-1,3-dimethyl-8-(dodecylthio)-2-thioxo-1H-purin-6(2H)-one1,3-Dimethyl-8-(dodecylthio)-2-thioxo-1,3,6,7-tetrahydro-2H-purin-6-one
NSC97996NSC 97996BRN 1160057UNII-NDU4NEG8F2Uric acid, 1,3-dimethyl-8-dodecylthio-2-thio-Uric acid,3-dimethyl-(8-dodecylthio)-2-thio-6H-PURIN-6-ONE, 8-(DODECYLTHIO)-1,2,3,9-TETRAHYDRO-1,3-DIMETHYL-2-THIOXO-8-(Dodecylsulfanyl)-1,3-dimethyl-2-sulfanylidene-1,2,3,7-tetrahydro-6H-purin-6-one
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 12
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 463
Physicochemical properties
- FDA UNII
- 4 NEG8F2 · NDU4NEG8F2
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…