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Molecule
5-Aminouracil
CAS: 932-52-5 · C4H5N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 932-52-5
- Molecular Formula
- C4H5N3O2
- Molecular Mass
- 127.10 g/mol
Identifiers
CAS Registry Number
932-52-5
SMILES
Nc1cnc(O)nc1O
InChI Key
BISHACNKZIBDFM-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)
Names and Synonyms
- 5-Aminouracil Synonym
- 2,4(1H,3H)-Pyrimidinedione, 5-amino- Synonym
- Uracil, 5-amino- Synonym
- 5-Amino-2,4(1H,3H)-pyrimidinedione Synonym
- 5-Aminouracil Synonym
- 5-Amino-2,4-dihydroxypyrimidine Synonym
- 2,4-Dihydroxy-5-aminopyrimidine Synonym
- 5-Amino-2,4-pyrimidinediol Synonym
- NSC 22474 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.10 g/mol | CAS Common Chemistry |
| 127.10299999999998 g/mol | RDKit | |
| 127.103 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(N)C(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=BISHACNKZIBDFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Aminouracil | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.26 Ų | RDKit |
| 91.2 Ų | chempirical lib | |
| LogP | -0.53 | RDKit |
| Molar Refractivity | 29.773999999999997 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
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.
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.
