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5-(Hydroxymethyl)Uracil
CAS: 4433-40-3 | C5H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4433-40-3
Molecular Formula:
C5H6N2O3
Molecular Weight:
142.114 g/mol
Names and Synonyms:
5-(Hydroxymethyl)Uracil
5-Hydroxymethyl-1H-pyrimidine-2,4-dione
5-(Hydroxymethyl)-1,3-dihydropyrimidine-2,4-dione
NSC 20901
α-Hydroxythymine
5-(Hydroxymethyl)uracil
5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidinedione
Uracil, 5-(hydroxymethyl)-
2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)-
Identifiers:
SMILES:
OCc1cnc(O)nc1O
InChI:
InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(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 | 142.114 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.037842052 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 | 3 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 | 86.47000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.6199000000000001 | RDKit |
| molecular_mass | 142.11 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC=C(C(=O)N1)CO None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=JDBGXEHEIRGOBU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 195-200 °C None | Legacy Database |
| cas-name | 5-(Hydroxymethyl)uracil None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.28439999999999 | RDKit |
