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Toxopyrimidine
CAS: 73-67-6 | C6H9N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
73-67-6
Molecular Formula:
C6H9N3O
Molecular Weight:
139.158 g/mol
Names and Synonyms:
Toxopyrimidine
(4-Amino-2-methyl-pyrimidin-5-yl)-methanol
(4-Imino-2-methyl-1,4-dihydropyrimidin-5-yl)methanol
4-Amino-2-methyl-5-hydroxymethylpyrimidine
NSC 28247
Pyramine (pyridoxine antagonist)
2-Methyl-6-amino-5-hydroxymethylpyrimidine
2-Methyl-5-hydroxymethyl-6-aminopyrimidine
Pyrazan
Pyramine
TXP
Toxopyrimidine
Pyramin
OMPM
2-Methyl-4-amino-5-(hydroxymethyl)pyrimidine
2-Methyl-4-amino-5-pyrimidinemethanol
6-Amino-5-hydroxymethyl-2-methylpyrimidine
4-Amino-5-hydroxymethyl-2-methylpyrimidine
4-Amino-2-methyl-5-pyrimidinemethanol
5-Pyrimidinemethanol, 4-amino-2-methyl-
Identifiers:
SMILES:
Cc1ncc(CO)c(=N)[nH]1
InChI:
InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 139.16 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Toxopyrimidine | Legacy Database | |
| cas-canonical-smile | OCC1=CN=C(N=C1N)C | Legacy Database | |
| cas-inchi | InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9) | Legacy Database | |
| cas-inchi-key | InChIKey=VUTBELPREDJDDH-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 198 °C | Legacy Database | |
| cas-name | 4-Amino-2-methyl-5-pyrimidinemethanol | Legacy Database | |
| wikipedia-name | Toxopyrimidine | Legacy Database | |
| LogP | -0.31011000000000005 | RDKit | |
| Molecular | Molecular Weight | 139.158 g/mol | RDKit |
| Exact | Exact Molecular Weight | 139.074561908 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 72.76 Ų | RDKit |
| Molar | Molar Refractivity | 35.102199999999996 | RDKit |
