Adenine | SBID = 598 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 80.5 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | -0.1 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 2.0 | ||
| 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: | 95.5 | ||
| Sum Formula: | C5H5N5 | ||
| M / g/mol: | 135.13 | ||
| Complexity: | 127.0 | ||
| Number of Conformers: | 1.0 |
Identifiers
- Tags: nucleobase, typical guest
- Name: Adenine
- Preferred Abbreviation: Adenine
- IUPAC Name: 7H-purin-6-amine
- CAS: 73-24-5
- CID: 190
- InChiKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
- InChi: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
- CanoSmiles: C1=NC2=NC=NC(=C2N1)N
- IsoSmiles: C1=NC2=NC=NC(=C2N1)N
