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Molecule
6-Bromo-9H-Purine
CAS: 767-69-1 · C5H3BrN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 767-69-1
- Molecular Formula
- C5H3BrN4
- Molecular Mass
- 199.01 g/mol
Identifiers
CAS Registry Number
767-69-1
SMILES
Brc1nc[nH]c2ncnc1-2
InChI Key
CTGFGRDVWBZYNB-UHFFFAOYSA-N
InChI
InChI=1S/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
Names and Synonyms
- 6-Bromo-9H-Purine Synonym
- 9H-Purine, 6-bromo- Synonym
- Purine, 6-bromo- Synonym
- 1H-Purine, 6-bromo- Synonym
- 6-Bromo-9H-purine Synonym
- 6-Bromopurine Synonym
- NSC 45150 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.01 g/mol | CAS Common Chemistry |
| 199.011 g/mol | RDKit | |
| 200.019 g/mol | chempirical lib | |
| Canonical SMILES | BrC1=NC=NC=2N=CNC12 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=CTGFGRDVWBZYNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-9H-purine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.46 Ų | RDKit |
| 49.08 Ų | chempirical lib | |
| LogP | 1.067 | RDKit |
| Molar Refractivity | 38.499700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 197.954108196 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 = 199.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3BrN4.
