7H-purine | SBID = 2741 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 54.5 | ||
| Ertl TPSA/Å2: | 54.46 | ||
| Hydrophilicity (PubChem XLogP): | -0.4 | ||
| Hydrophilicity (Cheng XLogP3): | -0.37 | ||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 1.0 | ||
| Number of H-Bond Acceptors: | 3.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 87.9 | ||
| Sum Formula: | C5H4N4 | ||
| M / g/mol: | 120.11 | ||
| Complexity: | 105.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags:
- Name: 7H-purine
- Preferred Abbreviation: Purine
- IUPAC Name: 7H-purine
- CAS:
- CID: 1044
- InChiKey: KDCGOANMDULRCW-UHFFFAOYSA-N
- InChi: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
- CanoSmiles: C1=C2C(=NC=N1)N=CN2
- IsoSmiles: C1=C2C(=NC=N1)N=CN2
