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Basic information
- CAS
3279-79-6- Standard SMILES
CC(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1C- InChIKey
KZIRZQRZLZACTP-UHFFFAOYSA-N- Molecular formula
- C11H16N4O2
- Average molar mass
- 236.27 g/mol
- Monoisotopic mass
- 236.12732575
Names & identifiers
- Preferred name
- 1,3,7-Trimethyl-8-(propan-2-yl)-3,7-dihydro-1h-purine-2,6-dione
- IUPAC
- 1,3,7-trimethyl-8-propan-2-ylpurine-2,6-dione
Names & synonyms
3279-79-6MLS0007372318-Isopropyl-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione1,3,7-trimethyl-8-(propan-2-yl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione1,3,7-trimethyl-8-(propan-2-yl)-3,7-dihydro-1h-purine-2,6-dione8-isopropylcaffeineNSC101809NCIOpen2_006957CHEMBL1498670SCHEMBL19969558DTXSID20295416HMS2886N03
Show more names
NSC-101809SMR000528473DS-0082901,3,7-trimethyl-8-propan-2-yl-purine-2,6-dione
Database identifiers
- CAS
3279-79-6- PubChem CID
- 265605
- DTXSID
DTXSID20295416- ChEMBL
CHEMBL1498670
Properties
Computed structural propertiesFilling in
- XLogP
- 1.1
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 357
Related reactions
1 records
Compound notes
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