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Molecule
4,5,6-Pyrimidinetriamine, Sulfate (1:1)
CAS: 49721-45-1 · C4H9N5O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 49721-45-1
- Molecular Formula
- C4H9N5O4S
- Molecular Mass
- 223.21 g/mol
Identifiers
CAS Registry Number
49721-45-1
SMILES
N=c1[nH]cnc(N)c1N.O=S(=O)(O)O
InChI Key
RKJICTKHLYLPLY-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N5.H2O4S/c5-2-3(6)8-1-9-4(2)7;1-5(2,3)4/h1H,5H2,(H4,6,7,8,9);(H2,1,2,3,4)
Names and Synonyms
- 4,5,6-Pyrimidinetriamine, Sulfate (1:1) Systematic Name
- 4,5,6-Pyrimidinetriamine, sulfate (1:1) Synonym
- NSC 49184 Synonym
- 4,5,6-Triaminopyrimidine sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.21 g/mol | CAS Common Chemistry |
| 223.21400000000003 g/mol | RDKit | |
| 223.214 g/mol | RDKit | |
| 223.207 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.N=1C=NC(N)=C(N)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N5.H2O4S/c5-2-3(6)8-1-9-4(2)7;1-5(2,3)4/h1H,5H2,(H4,6,7,8,9);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=RKJICTKHLYLPLY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,5,6-Pyrimidinetriamine, sulfate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 179.16999999999996 Ų | RDKit |
| 179.17 Ų | RDKit | |
| 195.0 Ų | chempirical lib | |
| LogP | -1.5992299999999995 | RDKit |
| -1.5992 | RDKit | |
| -1.5 | chempirical lib | |
| Molar Refractivity | 47.44459999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.037524768 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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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 223.21 g/mol. Edit any field — others recompute live.
