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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 Weight:
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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 135.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Adenine None | Legacy Database |
| cas-canonical-smile | N1=CN=C(N)C=2NC=NC12 None | Legacy Database |
| cas-inchi | InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 360 °C (decomp) None | Legacy Database |
| cas-name | Adenine None | Legacy Database |
| wikipedia-name | Adenine None | Legacy Database |
| LogP | -0.11330000000000012 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.13 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.05449516 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 80.48 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.2121 | RDKit |
