Back to Search
Molecule
9-Methyladenine
CAS: 700-00-5 · C6H7N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 700-00-5
- Molecular Formula
- C6H7N5
- Molecular Mass
- 149.16 g/mol
Identifiers
CAS Registry Number
700-00-5
SMILES
Cn1cnc2c(N)ncnc21
InChI Key
WRXCXOUDSPTXNX-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)
Names and Synonyms
- 9-Methyladenine Systematic Name
- 9H-Purin-6-amine, 9-methyl- Synonym
- Adenine, 9-methyl- Synonym
- 9-Methyl-9H-purin-6-amine Synonym
- 9-Methyladenine Synonym
- 6-Amino-9-methylpurine Synonym
- 9-Methyl-9H-adenine Synonym
- N9-Methyladenine Synonym
- N 838 Synonym
- NSC 7843 Synonym
- ST 088036 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 | |
| Density | 1.47 g/cm³ | CAS Common Chemistry |
| 1.471 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | N=1C=NC2=C(N=CN2C)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=WRXCXOUDSPTXNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 300 °C (sublm) | CAS Common Chemistry |
| Name | 9-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 | 2 | RDKit |
| Topological Polar Surface Area | 69.62 Ų | RDKit |
| 75.1 Ų | chempirical lib | |
| LogP | -0.054500000000000104 | RDKit |
| -0.0545 | RDKit | |
| Molar Refractivity | 40.71640000000001 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
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
Convert
Quick conversion
MW = 149.16 g/mol; density = 1.470 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7N5.
