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Molecule
7-Methylguanine
CAS: 578-76-7 · C6H7N5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 578-76-7
- Molecular Formula
- C6H7N5O
- Molecular Mass
- 165.16 g/mol
Identifiers
CAS Registry Number
578-76-7
SMILES
Cn1cnc2[nH]c(=N)nc(O)c21
InChI Key
FZWGECJQACGGTI-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)
Names and Synonyms
- 7-Methylguanine Systematic Name
- 6H-Purin-6-one, 2-amino-1,7-dihydro-7-methyl- Synonym
- Guanine, 7-methyl- Synonym
- 2-Amino-1,7-dihydro-7-methyl-6H-purin-6-one Synonym
- 7-Methylguanine Synonym
- N7-Methylguanine Synonym
- 2-Amino-7-methylhypoxanthine Synonym
- NSC 193444 Synonym
- NSC 19647 Synonym
- 2-Amino-7-methyl-7H-purin-6-ol Synonym
- 2-Amino-7-methyl-1H-purin-6(7H)-one Synonym
- 2-Imino-7-methyl-2,3,6,7-tetrahydro-1H-purin-6-one Synonym
- 2-Amino-7-methyl-3H-purin-6-one Synonym
- 2-Amino-7-methyl-6,7-dihydro-3H-purin-6-one Synonym
- 2-Amino-7-methyl-6,7-dihydro-1H-purin-6-one 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/7-Methylguanine | CAS Common Chemistry |
| Canonical SMILES | O=C1N=C(N)NC=2N=CN(C12)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=FZWGECJQACGGTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 370 °C | CAS Common Chemistry |
| Name | 7-Methylguanine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.58 Ų | RDKit |
| LogP | -0.5185299999999999 | RDKit |
| -0.5185 | RDKit | |
| Molar Refractivity | 40.379200000000004 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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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| 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.
