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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 Mass:
140.10 g/mol
Names and Synonyms:
5-Formyluracil
5-Pyrimidinecarboxaldehyde, 1,2,3,4-tetrahydro-2,4-dioxo-
1,2,3,4-Tetrahydro-2,4-dioxo-5-pyrimidinecarboxaldehyde
5-Formyluracil
2,4(1H,3H)-Pyrimidinedione, 5-formyl-
2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxaldehyde
NSC 197200
NSC 241524
Immureg
2,4-Dihydroxy-5-formylpyrimidine
2,4-Dihydroxy-pyrimidine-5-carbaldehyde
2,4-Dioxo-1H-pyrimidine-5-carbaldehyde
2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carbaldehyde
2,4-Dihydroxypyrimidine-5-carbaldehyde
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)
Key Properties
Melting Point
>300 °C
CAS Common Chemistry
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 | 140.10 g/mol | CAS Common Chemistry |
| 140.09799999999998 g/mol | RDKit | |
| 140.022191988 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/5-Formyluracil | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CNC(=O)NC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1-2H,(H2,6,7,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=OHAMXGZMZZWRCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 5-Formyluracil | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.31 Ų | RDKit |
| LogP | -0.29970000000000013 | RDKit |
| Molar Refractivity | 30.74909999999999 | RDKit |
