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N2-Acetylguanine
CAS: 19962-37-9 | C7H7N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19962-37-9
Molecular Formula:
C7H7N5O2
Molecular Mass:
193.17 g/mol
Names and Synonyms:
N2-Acetylguanine
Acetamide, N-(6,9-dihydro-6-oxo-1H-purin-2-yl)-
Acetamide, N-(1,6-dihydro-6-oxopurin-2-yl)-
Acetamide, N-(6,7-dihydro-6-oxo-1H-purin-2-yl)-
Guanine, N-acetyl-
N-(6,9-Dihydro-6-oxo-1H-purin-2-yl)acetamide
N2-Acetylguanine
2-N-Acetylguanine
N-Acetylguanine
2-Acetylamino-6-hydroxypurine
2-Acetamido-6-hydroxypurine
Identifiers:
SMILES:
CC(O)=Nc1nc(O)c2nc[nH]c2n1
InChI:
InChI=1S/C7H7N5O2/c1-3(13)10-7-11-5-4(6(14)12-7)8-2-9-5/h2H,1H3,(H3,8,9,10,11,12,13,14)
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 | 193.17 g/mol | CAS Common Chemistry |
| 193.166 g/mol | RDKit | |
| 193.059974464 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(NC(=O)C)NC=2N=CNC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N5O2/c1-3(13)10-7-11-5-4(6(14)12-7)8-2-9-5/h2H,1H3,(H3,8,9,10,11,12,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=MXSMRDDXWJSGMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N2-Acetylguanine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 107.28000000000002 Ų | RDKit |
| LogP | 0.6663999999999998 | RDKit |
| Molar Refractivity | 48.746300000000005 | RDKit |
