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Molecule
Adenine, Monohydrochloride
CAS: 2922-28-3 · C5H6ClN5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2922-28-3
- Molecular Formula
- C5H6ClN5
- Molecular Mass
- 171.59 g/mol
Identifiers
CAS Registry Number
2922-28-3
SMILES
Cl.Nc1nc[nH]c2ncnc1-2
InChI Key
UQVDQSWZQXDUJB-UHFFFAOYSA-N
InChI
InChI=1S/C5H5N5.ClH/c6-4-3-5(9-1-7-3)10-2-8-4;/h1-2H,(H3,6,7,8,9,10);1H
Names and Synonyms
- Adenine, Monohydrochloride Synonym
- 9H-Purin-6-amine, hydrochloride (1:1) Synonym
- Adenine, monohydrochloride Synonym
- 1H-Purin-6-amine, monohydrochloride Synonym
- Adenine hydrochloride Synonym
- Leucon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.59 g/mol | CAS Common Chemistry |
| 171.591 g/mol | RDKit | |
| 172.596 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N1=CN=C(N)C=2NC=NC12 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5N5.ClH/c6-4-3-5(9-1-7-3)10-2-8-4;/h1-2H,(H3,6,7,8,9,10);1H | CAS Common Chemistry |
| InChI Key | InChIKey=UQVDQSWZQXDUJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Adenine, monohydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.48 Ų | RDKit |
| 75.1 Ų | chempirical lib | |
| LogP | 0.30849999999999994 | RDKit |
| 0.3085 | RDKit | |
| Molar Refractivity | 42.460100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 171.03117287199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 171.59 g/mol. Edit any field — others recompute live.
