Basic information
- CAS
35873-40-6- Standard SMILES
CCCCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C- InChIKey
VPISOLDSBFMXDM-UHFFFAOYSA-N- Molecular formula
- C11H16N4O2
- Average molar mass
- 236.27 g/mol
- Monoisotopic mass
- 236.12732577
Names & identifiers
- Preferred name
- 8-Butyltheophylline
- IUPAC
- 8-butyl-1,3-dimethyl-7H-purine-2,6-dione
- English name
- 8-Butyltheophyline
- Molecular weight
- 0
Names & synonyms
8-Butyltheophylline35873-40-6Theophylline, 8-butyl-Xanthine, 8-butyl-1,3-dimethyl-NSC 14116BRN 02357831H-Purine-2,6-dione, 8-butyl-3,7-dihydro-1,3-dimethyl-DTXSID601894264-26-00-02478 (Beilstein Handbook Reference)RefChem:106979DTXCID901119171H-Purine-2,6-dione, 8-butyl-3,7-dihydro-1,3-dimethyl-(9CI)
Show more names
8-Butyltheophyline
8-Butyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione8-butyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dioneNSC-141168-butyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dioneNSC14116DF3KF2P66XSCHEMBL8578696SCHEMBL9406533
Database identifiers
- CAS
35873-40-6- PubChem CID
- 95025
- DTXSID
DTXSID60189426- UNII
- DF3KF2P66X
- Nikkaji
- J54.373J
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 333
Experimental & physicochemical properties
SpringerMaterials PropertiesFusion temperature
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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