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Molecule
8-Bromoadenosine
CAS: 2946-39-6 · C10H12BrN5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2946-39-6
- Molecular Formula
- C10H12BrN5O4
- Molecular Mass
- 346.14 g/mol
Identifiers
CAS Registry Number
2946-39-6
SMILES
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI Key
VJUPMOPLUQHMLE-UUOKFMHZSA-N
InChI
InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1
Names and Synonyms
- 8-Bromoadenosine Synonym
- Adenosine, 8-bromo- Synonym
- 8-Bromoadenosine Synonym
- NSC 79213 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 346.14 g/mol | CAS Common Chemistry |
| 346.141 g/mol | RDKit | |
| Canonical SMILES | BrC1=NC=2C(=NC=NC2N1C3OC(CO)C(O)C3O)N | CAS Common Chemistry |
| InChI | InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VJUPMOPLUQHMLE-UUOKFMHZSA-N | CAS Common Chemistry |
| Name | 8-Bromoadenosine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 139.54000000000002 Ų | RDKit |
| 139.54 Ų | RDKit | |
| 136.03 Ų | chempirical lib | |
| LogP | -1.2175000000000005 | RDKit |
| -1.2175 | RDKit | |
| Molar Refractivity | 70.4448 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 345.00726596399994 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 = 346.14 g/mol. Edit any field — others recompute live.
