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Molecule
2,4,5,6-Tetraaminopyrimidine Sulfate (1:1)
CAS: 5392-28-9 · C4H10N6O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5392-28-9
- Molecular Formula
- C4H10N6O4S
- Molecular Mass
- 238.23 g/mol
Identifiers
CAS Registry Number
5392-28-9
SMILES
N=c1[nH]c(N)c(N)c(=N)[nH]1.O=S(=O)(O)O
InChI Key
MQEFDQWUCTUJCP-UHFFFAOYSA-N
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)
Names and Synonyms
- 2,4,5,6-Tetraaminopyrimidine Sulfate (1:1) Synonym
- 2,4,5,6-Pyrimidinetetramine, sulfate (1:1) Synonym
- NSC 227862 Synonym
- NSC 3277 Synonym
- Pyrimidine, tetraamino-, sulfate (1:1) Synonym
- Pyrimidinetetramine, sulfate (1:1) Synonym
- 2,4,5,6-Tetraaminopyrimidine sulfate (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.23 g/mol | CAS Common Chemistry |
| 238.22900000000004 g/mol | RDKit | |
| 238.229 g/mol | RDKit | |
| 238.222 g/mol | chempirical lib | |
| 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 |
| 205.92 Ų | RDKit | |
| 206.64 Ų | chempirical lib | |
| LogP | -2.18666 | RDKit |
| -2.1867 | RDKit | |
| Molar Refractivity | 49.85499999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 238.0484238 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 238.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10N6O4S.
