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Molecule
5-(Hydroxymethyl)Uracil
CAS: 4433-40-3 · C5H6N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4433-40-3
- Molecular Formula
- C5H6N2O3
- Molecular Mass
- 142.11 g/mol
Identifiers
CAS Registry Number
4433-40-3
SMILES
OCc1cnc(O)nc1O
InChI Key
JDBGXEHEIRGOBU-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)
Names and Synonyms
- 5-(Hydroxymethyl)Uracil Systematic Name
- 2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)- Synonym
- Uracil, 5-(hydroxymethyl)- Synonym
- 5-(Hydroxymethyl)-2,4(1H,3H)-pyrimidinedione Synonym
- 5-(Hydroxymethyl)uracil Synonym
- α-Hydroxythymine Synonym
- NSC 20901 Synonym
- 5-(Hydroxymethyl)-1,3-dihydropyrimidine-2,4-dione Synonym
- 5-Hydroxymethyl-1H-pyrimidine-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.11 g/mol | CAS Common Chemistry |
| 142.114 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(C(=O)N1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=JDBGXEHEIRGOBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195-200 °C | CAS Common Chemistry |
| Name | 5-(Hydroxymethyl)uracil | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.47000000000001 Ų | RDKit |
| 86.47 Ų | RDKit | |
| 85.41 Ų | chempirical lib | |
| LogP | -0.6199000000000001 | RDKit |
| -0.6199 | RDKit | |
| -0.59 | chempirical lib | |
| Molar Refractivity | 31.28439999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 142.037842052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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 = 142.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2O3.
