Molecular properties
- Formula
- C5H5N5
- Molar mass
- 135.13 g·mol−1
- Exact mass
- 135.0545 Da
- 6
- 2
- 4
- 80.50 Ų
- -0.1 (PubChem computed XLogP3-AA descriptor)
- CAS
- 73-24-5
- PubChem CID
- 190
Molecule record
adenine
C5H5N5
135.13 g/mol
Interactions
- Polarity
- Often polar; exact polarity depends on size, substitution, and ionization state.
- Acid-base behavior
- Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
- Intermolecular forces
- Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.
Functional groups
Amine
Aromatic ring
Physical properties
| Property | Value | Conditions | Source |
|---|---|---|---|
| Logp | -0.1 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- 1,6-Dihydro-6-iminopurine
- 1H-Purin-6-amine
- 3,6-Dihydro-6-iminopurine
- 4, Vitamin B
- 6-Amino-1H-purine
- 6-Amino-3H-purine
- 6-Amino-7H-purine
- 6-Amino-9H-purine
Show all 23 synonyms
- 6-Aminopurine
- 73-24-5
- 7H-Purin-6-amine
- Adenin
- Adenine 1546
- Adeninimine
- B 4, Vitamin
- CHEBI:16708
- DTXCID502557
- DTXSID6022557
- JAC85A2161
- Leuco-4
- NSC-14666
- NSC14666
- Vitamin B 4
Structure identifiers
- Canonical SMILES
- C1=NC2=NC=NC(=C2N1)N
- Isomeric SMILES
- C1=NC2=NC=NC(=C2N1)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)
- InChIKey
- GFFGJBXGBJISGV-UHFFFAOYSA-N
- PubChem CID
- 190
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
Simulated FTIR trace
Predicted FTIR / %T
4 cm-1 resolution / deterministic instrument profile
Hover for cursor
Peak assignments
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
2960 cm−1sp3 C-H (simulated)
Simulated NMR
On-demand educational prediction for adenine; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for adenine; not experimental data.
Sources
Molecule identity
Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.
simulated IR
ChemForge original educational simulation.