Completing data — usually done within a minute
Basic information
- CAS
5439-47-4- Standard SMILES
Cn1c(=O)c2[nH]c(C(=O)O)nc2n(C)c1=O- InChIKey
CUADZKWWQWDTQE-UHFFFAOYSA-N- Molecular formula
- C8H8N4O4
- Average molar mass
- 224.17 g/mol
- Monoisotopic mass
- 224.05455475
Names & identifiers
- Preferred name
- 1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purine-8-carboxylic acid
- IUPAC
- 1,3-dimethyl-2,6-dioxo-7H-purine-8-carboxylic acid
Names & synonyms
1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purine-8-carboxylic acid5439-47-41,3-dimethyl-2,6-dioxo-7H-purine-8-carboxylic acid8-Theophyllinecarboxylic acid8-carboxytheophyllineSCHEMBL3369548DTXSID10279861CUADZKWWQWDTQE-UHFFFAOYSA-NNSC14359NSC-14359DS-008328
Database identifiers
- CAS
5439-47-4- PubChem CID
- 225209
- DTXSID
DTXSID10279861
Properties
Computed structural propertiesFilling in
- XLogP
- -0.2
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 371
Related reactions
4 records
Compound notes
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