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5-Formyluracil
CAS: 1195-08-0 | C5H4N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1195-08-0
Molecular Formula:
C5H4N2O3
Molecular Weight:
140.09799999999998 g/mol
Names and Synonyms:
5-Formyluracil
2,4-Dihydroxypyrimidine-5-carbaldehyde
2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
2,4-Dioxo-1H-pyrimidine-5-carbaldehyde
2,4-Dihydroxy-pyrimidine-5-carbaldehyde
2,4-Dihydroxy-5-formylpyrimidine
Immureg
NSC 241524
NSC 197200
2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxaldehyde
2,4(1H,3H)-Pyrimidinedione, 5-formyl-
5-Formyluracil
1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinecarboxaldehyde
5-Pyrimidinecarboxaldehyde, 1,2,3,4-tetrahydro-2,4-dioxo-
Identifiers:
SMILES:
O=Cc1cnc(O)nc1O
InChI:
InChI=1S/C5H4N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1-2H,(H2,6,7,9,10)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.09799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.022191988 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 83.31 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.29970000000000013 | RDKit |
| molecular_mass | 140.10 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/5-Formyluracil None | Legacy Database |
| cas-canonical-smile | O=CC1=CNC(=O)NC1=O None | Legacy Database |
| cas-inchi | InChI=1S/C5H4N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1-2H,(H2,6,7,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=OHAMXGZMZZWRCA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >300 °C None | Legacy Database |
| cas-name | 5-Formyluracil None | Legacy Database |
| wikipedia-name | 5-Formyluracil None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.74909999999999 | RDKit |
