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Molecule
2-Amino-5-Pyrimidinemethanol
CAS: 120747-85-5 · C5H7N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120747-85-5
- Molecular Formula
- C5H7N3O
- Molecular Mass
- 125.13 g/mol
Identifiers
CAS Registry Number
120747-85-5
SMILES
N=c1ncc(CO)c[nH]1
InChI Key
NUGGQZDIPXLGQW-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3O/c6-5-7-1-4(3-9)2-8-5/h1-2,9H,3H2,(H2,6,7,8)
Names and Synonyms
- 2-Amino-5-Pyrimidinemethanol Synonym
- 5-Pyrimidinemethanol, 2-amino- Synonym
- 2-Amino-5-pyrimidinemethanol Synonym
- (2-Aminopyrimidin-5-yl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.13 g/mol | CAS Common Chemistry |
| 125.13099999999999 g/mol | RDKit | |
| 125.131 g/mol | RDKit | |
| Canonical SMILES | OCC1=CN=C(N=C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3O/c6-5-7-1-4(3-9)2-8-5/h1-2,9H,3H2,(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=NUGGQZDIPXLGQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-5-pyrimidinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.75999999999999 Ų | RDKit |
| 72.76 Ų | RDKit | |
| LogP | -0.61853 | RDKit |
| -0.6185 | RDKit | |
| Molar Refractivity | 30.365199999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 125.058911844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 125.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7N3O.
