Back to Search
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
Names and Synonyms:
Adenine
9H-Purin-6-amine
Adenine
1H-Purin-6-amine
6-Aminopurine
Vitamin B4
Adeninimine
6-Amino-1H-purine
6-Amino-3H-purine
6-Amino-9H-purine
1,6-Dihydro-6-iminopurine
Leuco 4
3,6-Dihydro-6-iminopurine
Pedatisectine B
NSC 14666
9H-Adenine
3H-Purin-6-amine
7H-Purin-6-amine
(9H-Purin-6-yl)amine
Identifiers:
SMILES:
Nc1nc[nH]c2ncnc1-2
InChI:
InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
Key Properties
Melting Point
360 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.13 g/mol | CAS Common Chemistry |
| 135.05449516 g/mol | RDKit | |
| 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 |
| LogP | -0.11330000000000012 | RDKit |
| Molar Refractivity | 35.2121 | RDKit |
