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6-O-Methylguanine
CAS: 20535-83-5 | C6H7N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20535-83-5
Molecular Formula:
C6H7N5O
Molecular Mass:
165.16 g/mol
Names and Synonyms:
6-O-Methylguanine
9H-Purin-2-amine, 6-methoxy-
Purine, 2-amino-6-methoxy-
1H-Purin-2-amine, 6-methoxy-
6-Methoxy-9H-purin-2-amine
6-Methoxyguanine
O6-Methylguanine
2-Amino-6-methoxypurine
NSC 37364
6-O-Methylguanine
Identifiers:
SMILES:
COc1nc(=N)[nH]c2[nH]cnc12
InChI:
InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11)
Key Properties
Melting Point
245-248 °C (decomp)
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.16 g/mol | CAS Common Chemistry |
| 165.156 g/mol | RDKit | |
| 165.065059844 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/6-O-Methylguanine | CAS Common Chemistry |
| Canonical SMILES | N1=CNC2=C1N=C(N=C2OC)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BXJHWYVXLGLDMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245-248 °C (decomp) | CAS Common Chemistry |
| Name | O6-Methylguanine | CAS Common Chemistry |
| 6-O-Methylguanine | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.44 Ų | RDKit |
| LogP | -0.22593000000000035 | RDKit |
| Molar Refractivity | 40.646100000000004 | RDKit |
