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Molecule
2-Aminopurine
CAS: 452-06-2 · C5H5N5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 452-06-2
- Molecular Formula
- C5H5N5
- Molecular Mass
- 135.13 g/mol
Identifiers
CAS Registry Number
452-06-2
SMILES
N=c1[nH]cc2ncnc-2[nH]1
InChI Key
MWBWWFOAEOYUST-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10)
Names and Synonyms
- 2-Aminopurine Systematic Name
- 9H-Purin-2-amine Synonym
- Purine, 2-amino- Synonym
- 1H-Purin-2-amine Synonym
- 2-Aminopurine Synonym
- SQ 22451 Synonym
- NSC 24129 Synonym
- Isoadenine Synonym
- (9H-Purin-2-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.13 g/mol | CAS Common Chemistry |
| 135.13000000000002 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Aminopurine | CAS Common Chemistry |
| Canonical SMILES | N1=CNC=2C=NC(=NC12)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N5/c6-5-7-1-3-4(10-5)9-2-8-3/h1-2H,(H3,6,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=MWBWWFOAEOYUST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 275-282 °C | CAS Common Chemistry |
| Name | 2-Aminopurine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 81.21000000000001 Ų | RDKit |
| 81.21 Ų | RDKit | |
| LogP | -0.28293000000000007 | RDKit |
| -0.2829 | RDKit | |
| Molar Refractivity | 33.2101 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.
