XAN – xanthine
| Name | ||
|---|---|---|
| WID | XAN |
|
| Name | xanthine |
|
| Traditional name | Xan | |
| IUPAC name | 2,3,6,9-tetrahydro-1H-purine-2,6-dione | |
| Cross references | ChEBI: 17712, PubChem: 3675, CAS: 69-89-6, ThreeDMET: B00099, KNApSAcK: C00019660, | |
| Classification | ||
| Type | modified_nucleobase |
|
| Structure | ||
| Empirical formula (pH 7.5) | H4C5N4O2 | |
| SMILES (pH 7.5) | O=C1NC2=C(N=CN2)C(=O)N1 | |
| Charge (pH 7.5) | 0 | |
| Is hydrophobic | False |
|
| Molecular weight (Da) | 152.11 |
|
| van der Waals volume (pH 7.5; Å3 molecule‑1) |
111.31 | |
| ΔfG'o (pH 7.5, 25C, I = 0; kJ mol‑1) | 87.10 | |
| pI | 3.79 | |
| logP | -0.250 | |
| logD (pH 7.5) | -0.250 | |
| Concentrations | ||
| Media composition (SP4; mM) | 0.00430 |
|
| Function | ||
| Reaction participant |
|
|
| Metadata | ||
| Created | 2012-10-01 15:07:09 | |
| Last updated | 2012-10-01 15:12:36 | |
