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Molecule
2,9-Diacetylguanine
CAS: 3056-33-5 · C9H9N5O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3056-33-5
- Molecular Formula
- C9H9N5O3
- Molecular Mass
- 235.20 g/mol
Identifiers
CAS Registry Number
3056-33-5
SMILES
CC(=O)n1cnc2c(O)nc(N=C(C)O)nc21
InChI Key
GILZZWCROUGLIS-UHFFFAOYSA-N
InChI
InChI=1S/C9H9N5O3/c1-4(15)11-9-12-7-6(8(17)13-9)10-3-14(7)5(2)16/h3H,1-2H3,(H2,11,12,13,15,17)
Names and Synonyms
- 2,9-Diacetylguanine Synonym
- Acetamide, N-(9-acetyl-6,9-dihydro-6-oxo-1H-purin-2-yl)- Synonym
- Guanine, N,9-diacetyl- Synonym
- N-(9-Acetyl-6,9-dihydro-6-oxo-1H-purin-2-yl)acetamide Synonym
- 2,9-Diacetylguanine Synonym
- N2,9-Diacetylguanine Synonym
- N2,N9-Diacetylguanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.20 g/mol | CAS Common Chemistry |
| 235.20299999999997 g/mol | RDKit | |
| 235.203 g/mol | RDKit | |
| 236.211 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(NC(=O)C)NC2=C1N=CN2C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N5O3/c1-4(15)11-9-12-7-6(8(17)13-9)10-3-14(7)5(2)16/h3H,1-2H3,(H2,11,12,13,15,17) | CAS Common Chemistry |
| InChI Key | InChIKey=GILZZWCROUGLIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 2,9-Diacetylguanine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 113.49000000000001 Ų | RDKit |
| 113.49 Ų | RDKit | |
| 118.97 Ų | chempirical lib | |
| LogP | 0.7998999999999998 | RDKit |
| 0.7999 | RDKit | |
| Molar Refractivity | 58.68610000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 235.070539148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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.
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MW = 235.20 g/mol. Edit any field — others recompute live.
