Back to Search
5′-Deoxyadenosine
CAS: 4754-39-6 | C10H13N5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4754-39-6
Molecular Formula:
C10H13N5O3
Molecular Mass:
251.25 g/mol
Names and Synonyms:
5′-Deoxyadenosine
Adenosine, 5′-deoxy-
5′-Deoxyadenosine
Identifiers:
SMILES:
C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChI:
InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
Key Properties
Melting Point
205-207 °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 | 251.25 g/mol | CAS Common Chemistry |
| 251.246 g/mol | RDKit | |
| 251.101839276 g/mol | RDKit | |
| Canonical SMILES | OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XGYIMTFOTBMPFP-KQYNXXCUSA-N | CAS Common Chemistry |
| Melting Point | 205-207 °C | CAS Common Chemistry |
| Name | 5′-Deoxyadenosine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 119.31000000000002 Ų | RDKit |
| LogP | -0.9524000000000001 | RDKit |
| Molar Refractivity | 61.33300000000003 | RDKit |
