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Molecule
4-Pyrimidinol, 2,5,6-Triamino-, 4-(Hydrogen Sulfate)
CAS: 1603-02-7 · C4H7N5O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1603-02-7
- Molecular Formula
- C4H7N5O4S
- Molecular Mass
- 221.20 g/mol
Identifiers
CAS Registry Number
1603-02-7
SMILES
N=c1nc(OS(=O)(=O)O)c(N)c(N)[nH]1
InChI Key
DJUGBKWOBAOTFA-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N5O4S/c5-1-2(6)8-4(7)9-3(1)13-14(10,11)12/h5H2,(H,10,11,12)(H4,6,7,8,9)
Names and Synonyms
- 4-Pyrimidinol, 2,5,6-Triamino-, 4-(Hydrogen Sulfate) Synonym
- 4-Pyrimidinol, 2,5,6-triamino-, 4-(hydrogen sulfate) Synonym
- 4-Pyrimidinol, 2,5,6-triamino-, hydrogen sulfate (ester) Synonym
- 4-Pyrimidinol, 2,5,6-triamino-, hydrogen sulfate Synonym
- (Triaminopyrimidin-4-yl)oxidanesulfonic acid Synonym
- 2,5,6-Triaminopyrimidin-4-yl hydrogen sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.20 g/mol | CAS Common Chemistry |
| 221.19799999999998 g/mol | RDKit | |
| 221.198 g/mol | RDKit | |
| 221.191 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)OC1=NC(=NC(N)=C1N)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N5O4S/c5-1-2(6)8-4(7)9-3(1)13-14(10,11)12/h5H2,(H,10,11,12)(H4,6,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=DJUGBKWOBAOTFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Pyrimidinol, 2,5,6-triamino-, 4-(hydrogen sulfate) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 168.17 Ų | RDKit |
| 184.0 Ų | chempirical lib | |
| LogP | -1.76483 | RDKit |
| -1.7648 | RDKit | |
| -1.74 | chempirical lib | |
| Molar Refractivity | 45.44379999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 221.021874704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 221.20 g/mol. Edit any field — others recompute live.
