1,3-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one
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Basic information
- CAS
4776-11-8- Standard SMILES
CCCCCCCCCSc1nc2c([nH]1)c(=O)n(C)c(=S)n2C- InChIKey
WHILDIYQLWNTLZ-UHFFFAOYSA-N- Molecular formula
- C16H26N4OS2
- Average molar mass
- 354.5 g/mol
- Monoisotopic mass
- 354.15480381
Names & identifiers
- Preferred name
- 1,3-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one
- IUPAC
- 1,3-dimethyl-8-nonylsulfanyl-2-sulfanylidene-7H-purin-6-one
- English name
- 3,7-Dihydro-1,3-dimethyl-8-(nonylthio)-2-thioxo-1H-purin-6(2H)-one
- Molecular formula
- C16H26N4OS2
- Molecular weight
- 354.53
Names & synonyms
DTXSID109639301,3-Dimethyl-8-(nonylsulfanyl)-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-oneRefChem:1052883DTXCID3013916552-Thio-8-(N-nonylthio)theophyllineTheophylline, (8-nonylthio)-2-thio-4776-11-82-Thio-8-n-nonylthiotheophyllineNSC95920Theophylline, 8-nonylthio-2-thio-NSC 95920BRN 1151760
Show more names
8-Nonylthio-2-thiotheophylline8-(Nonylthio)-2-thiotheophylline3,7-Dihydro-1,3-dimethyl-8-(nonylthio)-2-thioxo-1H-purin-6(2H)-one1,2,3,7-Tetrahydro-1,3-dimethyl-8-(nonylthio)-2-thioxo-6H-purin-6-one6H-Purin-6-one, 1,2,3,9-tetrahydro-1,3-dimethyl-8-(nonylthio)-2-thioxo-
Uric acid, 1,3-dimethyl-8-nonylthio-2-thio-NSC-959206H-Purin-6-one, 1,2,3,7-tetrahydro-1,3-dimethyl-8-(nonylthio)-2-thioxo-Uric acid,3-dimethyl-(8-nonylthio)-2-thio-6H-Purin-6-one,2,3,7-tetrahydro-1,3-dimethyl-8-(nonylthio)-2-thioxo-
Database identifiers
- CAS
4776-11-8- PubChem CID
- 96990
- DTXSID
DTXSID10963930- Nikkaji
- J13.725A
Properties
Computed structural propertiesFilling in
- XLogP
- 5
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 421
Physicochemical properties
- Melting point
- 160 °C · 160 °C
- Boiling point
- 526.1 · 526.1±60.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- 6.84 · 6.84±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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