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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 Weight:
149.15699999999998 g/mol
Names and Synonyms:
3-Methyladenine
3-Methylpurin-6-amine
3-Methyl-3H-purin-6-ylamine
NSC 66389
3-Methyl-6-aminopurine
6-Amino-3-methylpurine
N3-Methyladenine
3-Methyladenine
3-Methyl-3H-purin-6-amine
Adenine, 3-methyl-
3H-Purin-6-amine, 3-methyl-
Identifiers:
SMILES:
Cn1cnc(N)c2ncnc1-2
InChI:
InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
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 | 149.16 g/mol | Legacy Database |
| cas-canonical-smile | N1=CN=C2C1=C(N=CN2C)N None | Legacy Database |
| cas-inchi | InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FSASIHFSFGAIJM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 300 °C None | Legacy Database |
| cas-name | 3-Methyladenine None | Legacy Database |
| LogP | -0.1029000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.15699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.070145224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 69.62 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.83240000000001 | RDKit |
