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Molecule
Adenine
CAS: 73-24-5 · C5H5N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 73-24-5
- Molecular Formula
- C5H5N5
- Molecular Mass
- 135.13 g/mol
Identifiers
CAS Registry Number
73-24-5
SMILES
Nc1nc[nH]c2ncnc1-2
InChI Key
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)
Names and Synonyms
- Adenine Synonym
- 9H-Purin-6-amine Synonym
- Adenine Synonym
- 1H-Purin-6-amine Synonym
- 6-Aminopurine Synonym
- Vitamin B4 Synonym
- Adeninimine Synonym
- 6-Amino-1H-purine Synonym
- 6-Amino-3H-purine Synonym
- 6-Amino-9H-purine Synonym
- 1,6-Dihydro-6-iminopurine Synonym
- Leuco 4 Synonym
- 3,6-Dihydro-6-iminopurine Synonym
- Pedatisectine B Synonym
- NSC 14666 Synonym
- 9H-Adenine Synonym
- 3H-Purin-6-amine Synonym
- 7H-Purin-6-amine Synonym
- (9H-Purin-6-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.13 g/mol | CAS Common Chemistry |
| 136.138 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Adenine | CAS Common Chemistry |
| Canonical SMILES | N1=CN=C(N)C=2NC=NC12 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 360 °C (decomp) | CAS Common Chemistry |
| Name | Adenine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.48 Ų | RDKit |
| 75.1 Ų | chempirical lib | |
| LogP | -0.11330000000000012 | RDKit |
| -0.1133 | RDKit | |
| Molar Refractivity | 35.2121 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 135.05449516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 135.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5N5.
