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Molecule
Adenine Sulfate
CAS: 321-30-2 · C5H7N5O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 321-30-2
- Molecular Formula
- C5H7N5O4S
- Molecular Mass
- 233.21 g/mol
Identifiers
CAS Registry Number
321-30-2
SMILES
Nc1nc[nH]c2ncnc1-2.O=S(=O)(O)O
InChI Key
JCVRUTWJRIKTOS-UHFFFAOYSA-N
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)
Names and Synonyms
- Adenine Sulfate Common Name
- 9H-Purin-6-amine, sulfate (2:1) Synonym
- 1H-Purin-6-amine, sulfate (2:1) Synonym
- Adenine, sulfate (2:1) Synonym
- Adenine sulfate Synonym
- Adenine hemisulfate Synonym
- Adeninium sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.21 g/mol | CAS Common Chemistry |
| 233.209 g/mol | RDKit | |
| 234.21 g/mol | chempirical lib | |
| 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 |
| 155.08 Ų | RDKit | |
| LogP | -0.7660999999999998 | RDKit |
| -0.7661 | RDKit | |
| Molar Refractivity | 49.38949999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 233.021874704 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 233.21 g/mol. Edit any field — others recompute live.
