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6-Azathymine
CAS: 932-53-6 | C4H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
932-53-6
Molecular Formula:
C4H5N3O2
Molecular Weight:
127.10299999999998 g/mol
Names and Synonyms:
6-Azathymine
1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl-
as-Triazine-3,5(2H,4H)-dione, 6-methyl-
6-Methyl-1,2,4-triazine-3,5(2H,4H)-dione
6-Azathymine
6-Methyl-as-triazine-3,5-(2H,4H)-dione
5-Methyl-6-azauracil
3,5-Dihydroxy-6-methyl-1,2,4-triazine
NSC 3426
NSC 38620
Identifiers:
SMILES:
Cc1nnc(O)nc1O
InChI:
InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)
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 | 127.10299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.0381764 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 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 | 79.13000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.40878000000000014 | RDKit |
| molecular_mass | 127.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NN=C(C(=O)N1)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=XZWMZFQOHTWGQE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 211 °C None | Legacy Database |
| cas-name | 6-Azathymine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.893599999999996 | RDKit |
