Basic information
- CAS
32086-89-8- Standard SMILES
CC(O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C- InChIKey
JFHMEXPYFAUGEK-UHFFFAOYSA-N- Molecular formula
- C10H14N4O3
- Average molar mass
- 238.24 g/mol
- Monoisotopic mass
- 238.10659032
Names & identifiers
- Preferred name
- 8-(1-Hydroxyethyl)-1,3,7-trimethyl-3,7-dihydro-1h-purine-2,6-dione
- IUPAC
- 8-(1-hydroxyethyl)-1,3,7-trimethylpurine-2,6-dione
Names & synonyms
MLS00073812432086-89-88-(1-hydroxyethyl)-1,3,7-trimethyl-3,7-dihydro-1h-purine-2,6-dioneHMS2764I11NSC365208-alpha-hydroxyethylcaffeineCHEMBL1445610SCHEMBL11826628DTXSID40284281JFHMEXPYFAUGEK-UHFFFAOYSA-NNSC-36520SMR000393887
Database identifiers
- CAS
32086-89-8- PubChem CID
- 235288
- DTXSID
DTXSID40284281- ChEMBL
CHEMBL1445610- Nikkaji
- J3.572.996H
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 78.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 361
Related reactions
2 records
Compound notes
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