Basic information
- CAS
22052-01-3- Standard SMILES
CC(=O)On1c(=O)[nH]c(=O)c2[nH]cnc21- InChIKey
JFZOYDLNLQWKIZ-UHFFFAOYSA-N- Molecular formula
- C7H6N4O4
- Average molar mass
- 210.15 g/mol
- Monoisotopic mass
- 210.03890469
Names & identifiers
- Preferred name
- 3-Acetoxyxanthine
- IUPAC
- (2,6-dioxo-7H-purin-3-yl) acetate
- English name
- 3-acetoxyxanthine
- Molecular weight
- 0
Names & synonyms
3-Acetoxyxanthine22052-01-3Xanthine, 3-acetoxy-76B8S4B0691H-Purine-2,6-dione, 3-(acetyloxy)-3,7-dihydro-DTXSID80176530RefChem:92789DTXCID00990212,6-Dioxo-1H-purin-3(2H,6H,9H)-yl acetate2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-3-yl acetate3-Hydroxyxanthine acetateXanthine, 3-hydroxy-, acetate
Show more names
Acetic acid 2,3,6,7-tetrahydro-2,6-dioxo-1H-purin-3-yl ester
3-(Acetyloxy-3,7-dihydro)-1H-purine-2,6-dioneUNII-76B8S4B069Q272664742,6-Dioxo-1,2,6,7-tetrahydro-3H-purin-3-yl acetateACETIC ACID, 1,2,6,9-TETRAHYDRO-2,6-DIOXO-3H-PURIN-3-YL ESTER
Database identifiers
- CAS
22052-01-3- PubChem CID
- 89582
- DTXSID
DTXSID80176530- UNII
- 76B8S4B069
- Nikkaji
- J36.580G
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 331
Physicochemical properties
- FDA UNII
- 76 B8S4B069 · 76B8S4B069
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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