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Molecule
6-O-Methylguanine
CAS: 20535-83-5 · C6H7N5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20535-83-5
- Molecular Formula
- C6H7N5O
- Molecular Mass
- 165.16 g/mol
Identifiers
CAS Registry Number
20535-83-5
SMILES
COc1nc(=N)[nH]c2[nH]cnc12
InChI Key
BXJHWYVXLGLDMZ-UHFFFAOYSA-N
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)
Names and Synonyms
- 6-O-Methylguanine Synonym
- 9H-Purin-2-amine, 6-methoxy- Synonym
- Purine, 2-amino-6-methoxy- Synonym
- 1H-Purin-2-amine, 6-methoxy- Synonym
- 6-Methoxy-9H-purin-2-amine Synonym
- 6-Methoxyguanine Synonym
- O6-Methylguanine Synonym
- 2-Amino-6-methoxypurine Synonym
- NSC 37364 Synonym
- 6-O-Methylguanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.16 g/mol | CAS Common Chemistry |
| 165.156 g/mol | RDKit | |
| 166.164 g/mol | chempirical lib | |
| 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 |
| 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 |
| -0.2259 | RDKit | |
| Molar Refractivity | 40.646100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 165.065059844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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140
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 165.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7N5O.
