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2,9-Diacetylguanine
CAS: 3056-33-5 | C9H9N5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3056-33-5
Molecular Formula:
C9H9N5O3
Molecular Mass:
235.20 g/mol
Names and Synonyms:
2,9-Diacetylguanine
Acetamide, N-(9-acetyl-6,9-dihydro-6-oxo-1H-purin-2-yl)-
Guanine, N,9-diacetyl-
N-(9-Acetyl-6,9-dihydro-6-oxo-1H-purin-2-yl)acetamide
2,9-Diacetylguanine
N2,9-Diacetylguanine
N2,N9-Diacetylguanine
Identifiers:
SMILES:
CC(=O)n1cnc2c(O)nc(N=C(C)O)nc21
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)
Key Properties
Melting Point
>300 °C
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 | 235.20 g/mol | CAS Common Chemistry |
| 235.20299999999997 g/mol | RDKit | |
| 235.070539148 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 113.49000000000001 Ų | RDKit |
| LogP | 0.7998999999999998 | RDKit |
| Molar Refractivity | 58.68610000000001 | RDKit |
