Back to Search
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
Names and Synonyms:
8-Bromoadenosine
Adenosine, 8-bromo-
8-Bromoadenosine
NSC 79213
Identifiers:
SMILES:
Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
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
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 | 346.14 g/mol | CAS Common Chemistry |
| 346.141 g/mol | RDKit | |
| 345.00726596399994 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 |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 139.54000000000002 Ų | RDKit |
| LogP | -1.2175000000000005 | RDKit |
| Molar Refractivity | 70.4448 | RDKit |
