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Purine
CAS: 120-73-0 | C5H4N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120-73-0
Molecular Formula:
C5H4N4
Molecular Weight:
120.115 g/mol
Names and Synonyms:
Purine
9H-Purine
Purine
1H-Purine
3,5,7-Triazaindole
β-Purine
3H-Imidazo[4,5-d]pyrimidine
Isopurine
7H-Purine
NSC 753
6H-Imidazo[4,5-d]pyrimidine
Identifiers:
SMILES:
c1ncc2nc[nH]c2n1
InChI:
InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
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 | 120.12 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Purine None | Legacy Database |
| cas-canonical-smile | N=1C=NC=2N=CNC2C1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=KDCGOANMDULRCW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 216.5 °C None | Legacy Database |
| cas-name | Purine None | Legacy Database |
| wikipedia-name | Purine None | Legacy Database |
| LogP | 0.3528999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 120.115 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 120.04359612799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.6837 | RDKit |
