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2,4,5,6-Tetraaminopyrimidine Sulfate (1:1)
CAS: 5392-28-9 | C4H10N6O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5392-28-9
Molecular Formula:
C4H10N6O4S
Molecular Mass:
238.23 g/mol
Names and Synonyms:
2,4,5,6-Tetraaminopyrimidine Sulfate (1:1)
2,4,5,6-Pyrimidinetetramine, sulfate (1:1)
NSC 227862
NSC 3277
Pyrimidine, tetraamino-, sulfate (1:1)
Pyrimidinetetramine, sulfate (1:1)
2,4,5,6-Tetraaminopyrimidine sulfate (1:1)
Identifiers:
SMILES:
N=c1[nH]c(N)c(N)c(=N)[nH]1.O=S(=O)(O)O
InChI:
InChI=1S/C4H8N6.H2O4S/c5-1-2(6)9-4(8)10-3(1)7;1-5(2,3)4/h5H2,(H6,6,7,8,9,10);(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 | 238.23 g/mol | CAS Common Chemistry |
| 238.22900000000004 g/mol | RDKit | |
| 238.0484238 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.N=1C(=NC(N)=C(N)C1N)N | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N6.H2O4S/c5-1-2(6)9-4(8)10-3(1)7;1-5(2,3)4/h5H2,(H6,6,7,8,9,10);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=MQEFDQWUCTUJCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4,5,6-Tetraaminopyrimidine sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 205.91999999999996 Ų | RDKit |
| LogP | -2.18666 | RDKit |
| Molar Refractivity | 49.85499999999998 | RDKit |
