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Molecule
N2-Acetylguanine
CAS: 19962-37-9 · C7H7N5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19962-37-9
- Molecular Formula
- C7H7N5O2
- Molecular Mass
- 193.17 g/mol
Identifiers
CAS Registry Number
19962-37-9
SMILES
CC(O)=Nc1nc(O)c2nc[nH]c2n1
InChI Key
MXSMRDDXWJSGMC-UHFFFAOYSA-N
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)
Names and Synonyms
- N2-Acetylguanine Common Name
- Acetamide, N-(6,9-dihydro-6-oxo-1H-purin-2-yl)- Synonym
- Acetamide, N-(1,6-dihydro-6-oxopurin-2-yl)- Synonym
- Acetamide, N-(6,7-dihydro-6-oxo-1H-purin-2-yl)- Synonym
- Guanine, N-acetyl- Synonym
- N-(6,9-Dihydro-6-oxo-1H-purin-2-yl)acetamide Synonym
- N2-Acetylguanine Synonym
- 2-N-Acetylguanine Synonym
- N-Acetylguanine Synonym
- 2-Acetylamino-6-hydroxypurine Synonym
- 2-Acetamido-6-hydroxypurine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.17 g/mol | CAS Common Chemistry |
| 193.166 g/mol | RDKit | |
| 194.174 g/mol | chempirical lib | |
| 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 |
| 107.28 Ų | RDKit | |
| 101.57 Ų | chempirical lib | |
| LogP | 0.6663999999999998 | RDKit |
| 0.6664 | RDKit | |
| Molar Refractivity | 48.746300000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 193.059974464 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 193.17 g/mol. Edit any field — others recompute live.
