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Molecule
2-Amino-6-Hydroxy-4(3H)-Pyrimidinone
CAS: 56-09-7 · C4H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56-09-7
- Molecular Formula
- C4H5N3O2
- Molecular Mass
- 127.10 g/mol
Identifiers
CAS Registry Number
56-09-7
SMILES
N=c1nc(O)cc(O)[nH]1
InChI Key
AUFJTVGCSJNQIF-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H,(H4,5,6,7,8,9)
Names and Synonyms
- 2-Amino-6-Hydroxy-4(3H)-Pyrimidinone Synonym
- 4(3H)-Pyrimidinone, 2-amino-6-hydroxy- Synonym
- 4(1H)-Pyrimidinone, 2-amino-6-hydroxy- Synonym
- 4,6-Pyrimidinediol, 2-amino- Synonym
- 2-Amino-6-hydroxy-4(3H)-pyrimidinone Synonym
- 2-Amino-4,6-dihydroxypyrimidine Synonym
- 2-Amino-4,6-pyrimidinedione Synonym
- 2-Amino-4,6-dioxypyrimidine Synonym
- 4,6-Dihydroxy-2-aminopyrimidine Synonym
- 2-Amino-4,6-pyrimidinediol Synonym
- NSC 15920 Synonym
- NSC 18692 Synonym
- 2-Amino-6-hydroxy-3H-pyrimidin-4-one Synonym
- 2-Amino-4,6-dihydroxypyridimine Synonym
- 2-Amino-6-hydroxy-1,4-dihydropyrimidin-4-one Synonym
- 2-Amino-4-hydroxy-1H-pyrimidin-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.10 g/mol | CAS Common Chemistry |
| 127.10299999999997 g/mol | RDKit | |
| 127.103 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(O)N=C(N)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H,(H4,5,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=AUFJTVGCSJNQIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >330 °C | CAS Common Chemistry |
| Name | 2-Amino-6-hydroxy-4(3H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.99000000000001 Ų | RDKit |
| 92.99 Ų | RDKit | |
| LogP | -0.6996300000000002 | RDKit |
| -0.6996 | RDKit | |
| Molar Refractivity | 27.772000000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 127.0381764 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 |
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200 ppm
180
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140
120
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20
0 ppm
| 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.
External Resources
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MW = 127.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N3O2.
