Basic information
- CAS
5429-37-8- Standard SMILES
CCCCCCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C- InChIKey
SHZWWHZISZGGHB-UHFFFAOYSA-N- Molecular formula
- C13H20N4O2
- Average molar mass
- 264.32 g/mol
- Monoisotopic mass
- 264.15862589
Names & identifiers
- Preferred name
- Theophylline, 8-hexyl-
- IUPAC
- 8-hexyl-1,3-dimethyl-7H-purine-2,6-dione
- English name
- 8-Hexyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
- Molecular formula
- C13H20N4O2
- Molecular weight
- 264.32
Names & synonyms
8-HexyltheophyllineTheophylline, 8-hexyl-5429-37-8NSC-141293N7R5BHD75DTXSID80202646RefChem:1099801DTXCID101251378-Hexyl-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione8-hexyl-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione3,7-dihydro-1,3-dimethyl-8-hexyl-1h-purine-2,6-dioneXanthine, 1,3-dimethyl-8-hexyl-
Show more names
8-Hexyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione1H-Purine-2,6-dione, 8-hexyl-3,9-dihydro-1,3-dimethyl-
NSC 14129BRN 1134371NSC141298-hexyl-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione1H-Purine-2,6-dione, 8-hexyl-3,7-dihydro-1,3-dimethyl-NCI Code, 14129Xanthine,3-dimethyl-8-hexyl-SCHEMBL10394217
Database identifiers
- CAS
5429-37-8- PubChem CID
- 79481
- DTXSID
DTXSID80202646- UNII
- 3N7R5BHD75
- Nikkaji
- J48.728G
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 361
Experimental & physicochemical properties
SpringerMaterials PropertiesFusion temperature
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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