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Molecule
2-Chloroadenosine
CAS: 146-77-0 · C10H12ClN5O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 146-77-0
- Molecular Formula
- C10H12ClN5O4
- Molecular Mass
- 301.69 g/mol
Identifiers
CAS Registry Number
146-77-0
SMILES
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI Key
BIXYYZIIJIXVFW-UUOKFMHZSA-N
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
Names and Synonyms
- 2-Chloroadenosine Systematic Name
- Adenosine, 2-chloro- Synonym
- 2-Chloroadenosine Synonym
- 2-Chloro-D-adenosine Synonym
- Antibiotic AT 265B Synonym
- NSC 36896 Synonym
- CADO Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.69 g/mol | CAS Common Chemistry |
| 301.687 g/mol | chempirical lib | |
| 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 |
| 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 | -1.3266000000000007 | RDKit |
| -1.3266 | RDKit | |
| Molar Refractivity | 67.7548 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 301.05778154399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 301.69 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12ClN5O4.
