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4(3H)-Pyrimidinone, 2,5,6-Triamino-, Sulfate (1:1)
CAS: 35011-47-3 | C4H9N5O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35011-47-3
Molecular Formula:
C4H9N5O5S
Molecular Mass:
239.21 g/mol
Names and Synonyms:
4(3H)-Pyrimidinone, 2,5,6-Triamino-, Sulfate (1:1)
4(3H)-Pyrimidinone, 2,5,6-triamino-, sulfate (1:1)
4(1H)-Pyrimidinone, 2,5,6-triamino-, sulfate (1:1)
NSC 167378
2,5,6-Triaminopyrimidin-4-ol sulfuric acid salt
Identifiers:
SMILES:
N=c1nc(O)c(N)c(N)[nH]1.O=S(=O)(O)O
InChI:
InChI=1S/C4H7N5O.H2O4S/c5-1-2(6)8-4(7)9-3(1)10;1-5(2,3)4/h5H2,(H5,6,7,8,9,10);(H2,1,2,3,4)
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 | 239.21 g/mol | CAS Common Chemistry |
| 239.21300000000002 g/mol | RDKit | |
| 239.032439388 g/mol | RDKit | |
| 239.213 g/mol | RDKit | |
| 239.206 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(N)NC(N)=C1N.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N5O.H2O4S/c5-1-2(6)8-4(7)9-3(1)10;1-5(2,3)4/h5H2,(H5,6,7,8,9,10);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=RSKNEEODWFLVFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4(3H)-Pyrimidinone, 2,5,6-triamino-, sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 10 | chempirical lib | |
| Hydrogen Bond Donors | 7 | RDKit |
| 9 | chempirical lib | |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 199.39999999999995 Ų | RDKit |
| 199.4 Ų | RDKit | |
| 215.23 Ų | chempirical lib | |
| LogP | -1.89363 | RDKit |
| -1.8936 | RDKit | |
| -1.79 | chempirical lib | |
| Molar Refractivity | 49.10939999999999 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
Related Molecules
Other compounds with formula C4H9N5O5S
