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Molecule
Purine
CAS: 120-73-0 · C5H4N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120-73-0
- Molecular Formula
- C5H4N4
- Molecular Mass
- 120.12 g/mol
Identifiers
CAS Registry Number
120-73-0
SMILES
c1ncc2nc[nH]c2n1
InChI Key
KDCGOANMDULRCW-UHFFFAOYSA-N
InChI
InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
Names and Synonyms
- Purine Synonym
- 9H-Purine Synonym
- Purine Synonym
- 1H-Purine Synonym
- 3,5,7-Triazaindole Synonym
- β-Purine Synonym
- 3H-Imidazo[4,5-d]pyrimidine Synonym
- Isopurine Synonym
- 7H-Purine Synonym
- NSC 753 Synonym
- 6H-Imidazo[4,5-d]pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.12 g/mol | CAS Common Chemistry |
| 120.115 g/mol | RDKit | |
| 121.123 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Purine | CAS Common Chemistry |
| Canonical SMILES | N=1C=NC=2N=CNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=KDCGOANMDULRCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216.5 °C | CAS Common Chemistry |
| Name | Purine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.46 Ų | RDKit |
| LogP | 0.3528999999999999 | RDKit |
| 0.3529 | RDKit | |
| Molar Refractivity | 31.6837 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 120.04359612799999 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 = 120.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4N4.
