Xanthine
Representations & DB's id
| ||
| ChEBI: | CHEBI:17712 | |
|---|---|---|
| ChEMBL: | CHEMBL1424 | |
| PubChem: | 1188 | |
| IUPAC: | 3,7-dihydropurine-2,6-dione | |
| Standard InChI: | InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) | |
| Standard InChI Key: | LRFVTYWOQMYALW-UHFFFAOYSA-N | |
| SMILES: | Oc1nc(O)c2c(n1)[nH]cn2 | |
Molecular propeties
| ||
| AlogP: | -1.06 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 2 | |
| Molecular Weight: | 152.03 | |
| Topological polar surface area: | 86.9 | |
| Number of aromatic rings: | 2 | |
| Fsp3: | 0 | |
| Number of carbons: | 5 | |