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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
Names and Synonyms:
5-Amino-1,2,3,6-Tetrahydro-2,6-Dioxo-4-Pyrimidinecarboxylic Acid
4-Pyrimidinecarboxylic acid, 5-amino-1,2,3,6-tetrahydro-2,6-dioxo-
Orotic acid, 5-amino-
4-Pyrimidinecarboxylic acid, 5-amino-2,6-dihydroxy-
5-Amino-1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid
5-Aminoorotic acid
5-Amino-2,4-dihydroxypyrimidine-6-carboxylic acid
5-Amino-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid
NSC 43249
5-Amino-2,6-dihydroxypyrimidine-4-carboxylic acid
Identifiers:
SMILES:
Nc1c(O)nc(O)nc1C(=O)O
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.11 g/mol | CAS Common Chemistry |
| 171.112 g/mol | RDKit | |
| 171.02800564 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 |
| LogP | -0.8318000000000003 | RDKit |
| Molar Refractivity | 36.73330000000001 | RDKit |
