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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 Mass:
127.10 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)
Key Properties
Melting Point
211 °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 | 127.10 g/mol | CAS Common Chemistry |
| 127.10299999999998 g/mol | RDKit | |
| 127.0381764 g/mol | RDKit | |
| Canonical SMILES | O=C1NN=C(C(=O)N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=XZWMZFQOHTWGQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211 °C | CAS Common Chemistry |
| Name | 6-Azathymine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.13000000000001 Ų | RDKit |
| LogP | -0.40878000000000014 | RDKit |
| Molar Refractivity | 27.893599999999996 | RDKit |
