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Dihydrothymine
CAS: 696-04-8 | C5H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
696-04-8
Molecular Formula:
C5H8N2O2
Molecular Mass:
128.13 g/mol
Names and Synonyms:
Dihydrothymine
2,4(1H,3H)-Pyrimidinedione, dihydro-5-methyl-
Hydrouracil, 5-methyl-
Dihydro-5-methyl-2,4(1H,3H)-pyrimidinedione
5-Methyl-5,6-dihydrouracil
5,6-Dihydrothymine
Dihydrothymine
5,6-Dihydro-5-methyluracil
NSC 44131
5-Methyldihydropyrimidine-2,4(1H,3H)-dione
2-Hydroxy-5-methyl-5,6-dihydro-1H-pyrimidin-4-one
Identifiers:
SMILES:
CC1CN=C(O)N=C1O
InChI:
InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
Key Properties
Melting Point
260 °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 | 128.13 g/mol | CAS Common Chemistry |
| 128.13099999999997 g/mol | RDKit | |
| 128.058577496 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dihydrothymine | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)C(C)CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=NBAKTGXDIBVZOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260 °C | CAS Common Chemistry |
| Name | Dihydrothymine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 0.5066 | RDKit |
| Molar Refractivity | 34.15859999999999 | RDKit |
