Basic information
- Standard SMILES
Cn1c(=O)[nH]c2ncn(COC(=O)C(C)(C)C)c2c1=O- InChIKey
ABBKPLOTPTWJQC-UHFFFAOYSA-N- Molecular formula
- C12H16N4O4
- Average molar mass
- 280.28 g/mol
Names & identifiers
- Preferred name
- 1-Methyl-7-(pivaloyloxymethyl)xanthine
- IUPAC
- (1-methyl-2,6-dioxo-3H-purin-7-yl)methyl 2,2-dimethylpropanoate
Names & synonyms
1-methyl-7-(pivaloyloxymethyl)xanthineSCHEMBL9200960ABBKPLOTPTWJQC-UHFFFAOYSA-N1-methyl-7-pivaloyloxymethyl xanthine
Database identifiers
- PubChem CID
- 12879841
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 93.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 445
Related reactions
7 records
Compound notes
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