Back to Search
2-Chloroadenosine
CAS: 146-77-0 | C10H12ClN5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
146-77-0
Molecular Formula:
C10H12ClN5O4
Molecular Mass:
301.69 g/mol
Names and Synonyms:
2-Chloroadenosine
Adenosine, 2-chloro-
2-Chloroadenosine
2-Chloro-D-adenosine
Antibiotic AT 265B
NSC 36896
CADO
Identifiers:
SMILES:
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI:
InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1
Key Properties
Melting Point
135 °C
CAS Common Chemistry
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 | 301.69 g/mol | CAS Common Chemistry |
| 301.05778154399997 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(N)C=2N=CN(C2N1)C3OC(CO)C(O)C3O | CAS Common Chemistry |
| InChI | InChI=1S/C10H12ClN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BIXYYZIIJIXVFW-UUOKFMHZSA-N | CAS Common Chemistry |
| Melting Point | 135 °C | CAS Common Chemistry |
| Name | 2-Chloroadenosine | 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 | -1.3266000000000007 | RDKit |
| Molar Refractivity | 67.7548 | RDKit |
