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Molecule
3-Methyladenine
CAS: 5142-23-4 · C6H7N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5142-23-4
- Molecular Formula
- C6H7N5
- Molecular Mass
- 149.16 g/mol
Identifiers
CAS Registry Number
5142-23-4
SMILES
Cn1cnc(N)c2ncnc1-2
InChI Key
FSASIHFSFGAIJM-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
Names and Synonyms
- 3-Methyladenine Systematic Name
- 3H-Purin-6-amine, 3-methyl- Synonym
- Adenine, 3-methyl- Synonym
- 3-Methyl-3H-purin-6-amine Synonym
- 3-Methyladenine Synonym
- N3-Methyladenine Synonym
- 6-Amino-3-methylpurine Synonym
- 3-Methyl-6-aminopurine Synonym
- NSC 66389 Synonym
- 3-Methyl-3H-purin-6-ylamine Synonym
- 3-Methylpurin-6-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.16 g/mol | CAS Common Chemistry |
| 149.15699999999998 g/mol | RDKit | |
| 149.157 g/mol | RDKit | |
| 150.165 g/mol | chempirical lib | |
| Canonical SMILES | N1=CN=C2C1=C(N=CN2C)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FSASIHFSFGAIJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 300 °C | CAS Common Chemistry |
| Name | 3-Methyladenine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.62 Ų | RDKit |
| 75.1 Ų | chempirical lib | |
| LogP | -0.1029000000000001 | RDKit |
| -0.1029 | RDKit | |
| Molar Refractivity | 39.83240000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 149.070145224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 149.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7N5.
