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Molecule
5′-Chloro-5′-Deoxyadenosine
CAS: 892-48-8 · C10H12ClN5O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 892-48-8
- Molecular Formula
- C10H12ClN5O3
- Molecular Mass
- 285.69 g/mol
Identifiers
CAS Registry Number
892-48-8
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O
InChI Key
IYSNPOMTKFZDHZ-KQYNXXCUSA-N
InChI
InChI=1S/C10H12ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1
Names and Synonyms
- 5′-Chloro-5′-Deoxyadenosine Synonym
- Adenosine, 5′-chloro-5′-deoxy- Synonym
- 5′-Chloro-5′-deoxyadenosine Synonym
- 5′-Deoxy-5′-chloroadenosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.69 g/mol | CAS Common Chemistry |
| 285.691 g/mol | RDKit | |
| 285.688 g/mol | chempirical lib | |
| Canonical SMILES | ClCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H12ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IYSNPOMTKFZDHZ-KQYNXXCUSA-N | CAS Common Chemistry |
| Melting Point | 78-85 °C | CAS Common Chemistry |
| Name | 5′-Chloro-5′-deoxyadenosine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 119.31000000000002 Ų | RDKit |
| 119.31 Ų | RDKit | |
| 115.8 Ų | chempirical lib | |
| LogP | -0.7335000000000007 | RDKit |
| -0.7335 | RDKit | |
| Molar Refractivity | 66.37900000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 285.06286692399993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 285.69 g/mol. Edit any field — others recompute live.
