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Molecule
Toxopyrimidine
CAS: 73-67-6 · C6H9N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73-67-6
- Molecular Formula
- C6H9N3O
- Molecular Mass
- 139.16 g/mol
Identifiers
CAS Registry Number
73-67-6
SMILES
Cc1ncc(CO)c(=N)[nH]1
InChI Key
VUTBELPREDJDDH-UHFFFAOYSA-N
InChI
InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)
Names and Synonyms
- Toxopyrimidine Common Name
- 5-Pyrimidinemethanol, 4-amino-2-methyl- Synonym
- 4-Amino-2-methyl-5-pyrimidinemethanol Synonym
- 4-Amino-5-hydroxymethyl-2-methylpyrimidine Synonym
- 6-Amino-5-hydroxymethyl-2-methylpyrimidine Synonym
- 2-Methyl-4-amino-5-pyrimidinemethanol Synonym
- 2-Methyl-4-amino-5-(hydroxymethyl)pyrimidine Synonym
- OMPM Synonym
- Pyramin Synonym
- Toxopyrimidine Synonym
- TXP Synonym
- Pyramine Synonym
- Pyrazan Synonym
- 2-Methyl-5-hydroxymethyl-6-aminopyrimidine Synonym
- 2-Methyl-6-amino-5-hydroxymethylpyrimidine Synonym
- Pyramine (pyridoxine antagonist) Synonym
- NSC 28247 Synonym
- 4-Amino-2-methyl-5-hydroxymethylpyrimidine Synonym
- (4-Imino-2-methyl-1,4-dihydropyrimidin-5-yl)methanol Synonym
- (4-Amino-2-methyl-pyrimidin-5-yl)-methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.16 g/mol | CAS Common Chemistry |
| 139.158 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Toxopyrimidine | CAS Common Chemistry |
| Canonical SMILES | OCC1=CN=C(N=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=VUTBELPREDJDDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198 °C | CAS Common Chemistry |
| Name | 4-Amino-2-methyl-5-pyrimidinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.76 Ų | RDKit |
| LogP | -0.31011000000000005 | RDKit |
| -0.3101 | RDKit | |
| Molar Refractivity | 35.102199999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 139.074561908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 139.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9N3O.
