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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 Weight:
149.15699999999998 g/mol
Names and Synonyms:
9-Methyladenine
ST 088036
NSC 7843
N 838
N9-Methyladenine
9-Methyl-9H-adenine
6-Amino-9-methylpurine
9-Methyladenine
9-Methyl-9H-purin-6-amine
Adenine, 9-methyl-
9H-Purin-6-amine, 9-methyl-
Identifiers:
SMILES:
Cn1cnc2c(N)ncnc21
InChI:
InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9)
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
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 69.62 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.054500000000000104 | RDKit |
| molecular_mass | 149.16 g/mol | Legacy Database |
| density | 1.47 g/cm³ | Legacy Database |
| cas-canonical-smile | N=1C=NC2=C(N=CN2C)C1N None | Legacy Database |
| cas-density | 1.471 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H7N5/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3,(H2,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=WRXCXOUDSPTXNX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 300 °C (sublm) None | Legacy Database |
| cas-name | 9-Methyladenine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.71640000000001 | 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 | 2 count | RDKit |
