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Thymine
CAS: 65-71-4 | C5H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
65-71-4
Molecular Formula:
C5H6N2O2
Molecular Weight:
126.11499999999998 g/mol
Names and Synonyms:
Thymine
2,4(1H,3H)-Pyrimidinedione, 5-methyl-
Thymine
5-Methyl-2,4(1H,3H)-pyrimidinedione
2,4-Dihydroxy-5-methylpyrimidine
5-Methyluracil
5-Methyl-2,4-dihydroxypyrimidine
5-Methylpyrimidine-2,4-dione
5-Methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
NSC 14705
NSC 168663
4-Hydroxy-5-methylpyrimidin-2(1H)-one
2-Hydroxy-5-methyl-3,4-dihydropyrimidin-4-one
2-Hydroxy-5-methyl-1,4-dihydropyrimidin-4-one
Identifiers:
SMILES:
Cc1cnc(O)nc1O
InChI:
InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
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 | 126.11499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.042927432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 66.24000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.19621999999999984 | RDKit |
| molecular_mass | 126.11 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thymine None | Legacy Database |
| cas-canonical-smile | O=C1NC=C(C(=O)N1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=RWQNBRDOKXIBIV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 316 °C None | Legacy Database |
| cas-name | Thymine None | Legacy Database |
| wikipedia-name | Thymine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.09859999999999 | RDKit |
