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Molecule
5-Amino-1,2,3,6-Tetrahydro-2,6-Dioxo-4-Pyrimidinecarboxylic Acid
CAS: 7164-43-4 · C5H5N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7164-43-4
- Molecular Formula
- C5H5N3O4
- Molecular Mass
- 171.11 g/mol
Identifiers
CAS Registry Number
7164-43-4
SMILES
Nc1c(O)nc(O)nc1C(=O)O
InChI Key
HWCXJKLFOSBVLH-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N3O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h6H2,(H,10,11)(H2,7,8,9,12)
Names and Synonyms
- 5-Amino-1,2,3,6-Tetrahydro-2,6-Dioxo-4-Pyrimidinecarboxylic Acid Synonym
- 4-Pyrimidinecarboxylic acid, 5-amino-1,2,3,6-tetrahydro-2,6-dioxo- Synonym
- Orotic acid, 5-amino- Synonym
- 4-Pyrimidinecarboxylic acid, 5-amino-2,6-dihydroxy- Synonym
- 5-Amino-1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid Synonym
- 5-Aminoorotic acid Synonym
- 5-Amino-2,4-dihydroxypyrimidine-6-carboxylic acid Synonym
- 5-Amino-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid Synonym
- NSC 43249 Synonym
- 5-Amino-2,6-dihydroxypyrimidine-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.11 g/mol | CAS Common Chemistry |
| 171.112 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1NC(=O)NC(=O)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N3O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h6H2,(H,10,11)(H2,7,8,9,12) | CAS Common Chemistry |
| InChI Key | InChIKey=HWCXJKLFOSBVLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 129.56 Ų | RDKit |
| 128.5 Ų | chempirical lib | |
| LogP | -0.8318000000000003 | RDKit |
| -0.8318 | RDKit | |
| Molar Refractivity | 36.73330000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 171.02800564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 171.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5N3O4.
