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Molecule
6-Azathymine
CAS: 932-53-6 · C4H5N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 932-53-6
- Molecular Formula
- C4H5N3O2
- Molecular Mass
- 127.10 g/mol
Identifiers
CAS Registry Number
932-53-6
SMILES
Cc1nnc(O)nc1O
InChI Key
XZWMZFQOHTWGQE-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3O2/c1-2-3(8)5-4(9)7-6-2/h1H3,(H2,5,7,8,9)
Names and Synonyms
- 6-Azathymine Synonym
- 1,2,4-Triazine-3,5(2H,4H)-dione, 6-methyl- Synonym
- as-Triazine-3,5(2H,4H)-dione, 6-methyl- Synonym
- 6-Methyl-1,2,4-triazine-3,5(2H,4H)-dione Synonym
- 6-Azathymine Synonym
- 6-Methyl-as-triazine-3,5-(2H,4H)-dione Synonym
- 5-Methyl-6-azauracil Synonym
- 3,5-Dihydroxy-6-methyl-1,2,4-triazine Synonym
- NSC 3426 Synonym
- NSC 38620 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.10 g/mol | CAS Common Chemistry |
| 127.10299999999998 g/mol | RDKit | |
| 127.103 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 |
| 79.13 Ų | RDKit | |
| 77.54 Ų | chempirical lib | |
| LogP | -0.40878000000000014 | RDKit |
| -0.4088 | RDKit | |
| Molar Refractivity | 27.893599999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 127.0381764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 127.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N3O2.
