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Adenine Sulfate
CAS: 321-30-2 | C5H7N5O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
321-30-2
Molecular Formula:
C5H7N5O4S
Molecular Mass:
233.21 g/mol
Names and Synonyms:
Adenine Sulfate
9H-Purin-6-amine, sulfate (2:1)
1H-Purin-6-amine, sulfate (2:1)
Adenine, sulfate (2:1)
Adenine sulfate
Adenine hemisulfate
Adeninium sulfate
Identifiers:
SMILES:
Nc1nc[nH]c2ncnc1-2.O=S(=O)(O)O
InChI:
InChI=1S/C5H5N5.H2O4S/c6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4/h1-2H,(H3,6,7,8,9,10);(H2,1,2,3,4)
Key Properties
Melting Point
>285 °C (decomp)
CAS Common Chemistry
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 | 233.21 g/mol | CAS Common Chemistry |
| 233.209 g/mol | RDKit | |
| 233.021874704 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)O.N1=CN=C(N)C=2NC=NC12 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N5.H2O4S/c6-4-3-5(9-1-7-3)10-2-8-4;1-5(2,3)4/h1-2H,(H3,6,7,8,9,10);(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=JCVRUTWJRIKTOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >285 °C (decomp) | CAS Common Chemistry |
| Name | Adenine sulfate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 155.07999999999998 Ų | RDKit |
| LogP | -0.7660999999999998 | RDKit |
| Molar Refractivity | 49.38949999999999 | RDKit |
