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Molecule
L-Dihydroorotic Acid
CAS: 5988-19-2 · C5H6N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5988-19-2
- Molecular Formula
- C5H6N2O4
- Molecular Mass
- 158.11 g/mol
Identifiers
CAS Registry Number
5988-19-2
SMILES
O=C(O)[C@@H]1CC(O)=NC(O)=N1
InChI Key
UFIVEPVSAGBUSI-REOHCLBHSA-N
InChI
InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1
Names and Synonyms
- L-Dihydroorotic Acid Synonym
- 4-Pyrimidinecarboxylic acid, hexahydro-2,6-dioxo-, (4S)- Synonym
- Hydroorotic acid, L- Synonym
- 4-Pyrimidinecarboxylic acid, hexahydro-2,6-dioxo-, (S)- Synonym
- (4S)-Hexahydro-2,6-dioxo-4-pyrimidinecarboxylic acid Synonym
- L-Dihydroorotate Synonym
- L-Dihydroorotic acid Synonym
- L-5,6-Dihydroorotic acid Synonym
- (4S)-2,6-Dioxo-1,3-diazinane-4-carboxylic acid Synonym
- (S)-2,6-Dioxohexahydropyrimidine-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.11 g/mol | CAS Common Chemistry |
| 158.11300000000003 g/mol | RDKit | |
| 158.113 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)CC(N1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UFIVEPVSAGBUSI-REOHCLBHSA-N | CAS Common Chemistry |
| Melting Point | 267-268 °C (decomp) | CAS Common Chemistry |
| Name | L-Dihydroorotic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 102.48 Ų | RDKit |
| LogP | -0.2861999999999996 | RDKit |
| -0.2862 | RDKit | |
| Molar Refractivity | 36.16839999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 158.032756672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 158.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2O4.
