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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
Names and Synonyms:
6-Bromo-9H-Purine
9H-Purine, 6-bromo-
Purine, 6-bromo-
1H-Purine, 6-bromo-
6-Bromo-9H-purine
6-Bromopurine
NSC 45150
Identifiers:
SMILES:
Brc1nc[nH]c2ncnc1-2
InChI:
InChI=1S/C5H3BrN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
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 | 199.01 g/mol | CAS Common Chemistry |
| 199.011 g/mol | RDKit | |
| 197.954108196 g/mol | RDKit | |
| 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 |
| LogP | 1.067 | RDKit |
| Molar Refractivity | 38.499700000000004 | RDKit |
