8-(Heptylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one
Basic information
- CAS
4776-10-7- Standard SMILES
CCCCCCCSc1nc2c([nH]1)c(=O)n(C)c(=S)n2C- InChIKey
XWOZQLIODSDOOV-UHFFFAOYSA-N- Molecular formula
- C14H22N4OS2
- Average molar mass
- 326.5 g/mol
- Monoisotopic mass
- 326.12350369
Names & identifiers
- Preferred name
- 8-(Heptylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one
- IUPAC
- 8-heptylsulfanyl-1,3-dimethyl-2-sulfanylidene-7H-purin-6-one
- English name
- 1,3-Dimethyl-2,7-dihydro-8-(heptylthio)-2-thioxo-1H-purin-6(3H)-one
- Molecular formula
- C14H22N4OS2
- Molecular weight
- 326.48
Names & synonyms
CL48BPE2YNTheophylline, 8-heptylthio-2-thio-4776-10-7NSC-959088-(Heptylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-oneRefChem:10746382-Thio-8-(N-heptylthio)theophyllineTheophylline, (8-heptylthio)-2-thio-Theophylline, 8-(heptylthio)-2-thio-2-Thio-8-n-heptylthiotheophyllineNSC95908NSC 95908
Show more names
8-Heptylthio-2-thiotheophylline8-(Heptylthio)-2-thiotheophylline3,7-Dihydro-1,3-dimethyl-8-(heptylthio)-2-thioxo-1H-purin-6(2H)-one1,3-Dimethyl-2,7-dihydro-8-(heptylthio)-2-thioxo-1H-purin-6(3H)-one
BRN 1145299UNII-CL48BPE2YNUric acid, 1,3-dimethyl-8-heptylthio-2-thio-DTXSID00963929Uric acid,3-dimethyl-(8-heptylthio)-2-thio-6H-PURIN-6-ONE, 8-(HEPTYLTHIO)-1,2,3,9-TETRAHYDRO-1,3-DIMETHYL-2-THIOXO-8-(Heptylsulfanyl)-1,3-dimethyl-2-sulfanylidene-1,2,3,9-tetrahydro-6H-purin-6-one
Database identifiers
- CAS
4776-10-7- PubChem CID
- 96984
- DTXSID
DTXSID00963929- UNII
- CL48BPE2YN
- Nikkaji
- J17.375D
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 393
Physicochemical properties
- Melting point
- 175 °C · 175 °C
- Boiling point
- 507 · 507.0±60.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 6.87 · 6.87±0.20(Predicted)
- FDA UNII
- 48 BPE2YN · CL48BPE2YN
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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