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Basic information
- CAS
569-34-6- Standard SMILES
COc1nc2c(c(=O)n(C)c(=O)n2C)n1C- InChIKey
ATPSJRIIRXKPER-UHFFFAOYSA-N- Molecular formula
- C9H12N4O3
- Average molar mass
- 224.22 g/mol
- Monoisotopic mass
- 224.09094026
Names & identifiers
- Preferred name
- 3,7-Dihydro-8-methoxy-1,3,7-trimethyl-1H-purine-2,6-dione
- IUPAC
- 8-methoxy-1,3,7-trimethylpurine-2,6-dione
Names & synonyms
8-Methoxycaffeine569-34-6NSC-88083UR74I2980DTXSID20205434RefChem:9107728-MOCDTXCID201279253,7-Dihydro-8-methoxy-1,3,7-trimethyl-1H-purine-2,6-dione209-312-3Methoxycaffeine8-methoxy-1,3,7-trimethylpurine-2,6-dione
Show more names
CAFFEINE, 8-METHOXY-8-Methoxy-1,3,7-trimethylxanthine8-Methoxy-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2,6-dione, 3,7-dihydro-8-methoxy-1,3,7-trimethyl-NSC 8808EINECS 209-312-3BRN 0384756UNII-3UR74I2980
Database identifiers
- CAS
569-34-6- PubChem CID
- 11286
- DTXSID
DTXSID20205434- UNII
- 3UR74I2980
- EC Number
- 209-312-3
- Nikkaji
- J1.622E
Properties
Computed structural propertiesFilling in
- XLogP
- 0.2
- Topological polar surface area
- 67.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 335
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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