Basic information
- CAS
37789-28-9- Standard SMILES
Cn1c(=O)c2c(nc(N)n2C)n(C)c1=O- InChIKey
PQEIUJGJYPUELF-UHFFFAOYSA-N- Molecular formula
- C8H11N5O2
- Average molar mass
- 209.21 g/mol
- Monoisotopic mass
- 209.09127461
Names & identifiers
- Preferred name
- 8-Amino-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
- IUPAC
- 8-amino-1,3,7-trimethylpurine-2,6-dione
Names & synonyms
8-Aminocaffeine37789-28-9DTXSID501912358-Amino-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dioneRefChem:1074648DTXCID601137268-amino-1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione3,7-Dihydro-8-amino-1,3,7-trimethyl-1H-purine-2,6-dione8-amino-1,3,7-trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione8-Imino-1,3,7-trimethyl-3,7,8,9-tetrahydro-1h-purine-2,6-dioneF0915-15288-amino-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
Show more names
Caffeine, 8-amino-8-amino-1,3,7-trimethylpurine-2,6-dioneBRN 0232627NSC11261Oprea1_2129165-26-18-00302 (Beilstein Handbook Reference)SCHEMBL5454084SMSSF-0596151
Database identifiers
- CAS
37789-28-9- PubChem CID
- 64129
- DTXSID
DTXSID50191235- Nikkaji
- J406.453D
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 84.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 320
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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