8-Methoxycaffeine | SBID = 717 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 67.7 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 0.2 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 4.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 164.0 | ||
| Sum Formula: | C9H12N4O3 | ||
| M / g/mol: | 224.22 | ||
| Complexity: | 335.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags: typical guest
- Name: 8-Methoxycaffeine
- Preferred Abbreviation: 8-Methoxycaffeine
- IUPAC Name: 8-methoxy-1,3,7-trimethylpurine-2,6-dione
- CAS: 569-34-6
- CID: 11286
- InChiKey: ATPSJRIIRXKPER-UHFFFAOYSA-N
- InChi: InChI=1S/C9H12N4O3/c1-11-5-6(10-8(11)16-4)12(2)9(15)13(3)7(5)14/h1-4H3
- CanoSmiles: CN1C2=C(N=C1OC)N(C(=O)N(C2=O)C)C
- IsoSmiles: CN1C2=C(N=C1OC)N(C(=O)N(C2=O)C)C
