Back to Search
Molecule
Dideoxyadenosine
CAS: 4097-22-7 · C10H13N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4097-22-7
- Molecular Formula
- C10H13N5O2
- Molecular Mass
- 235.25 g/mol
Identifiers
CAS Registry Number
4097-22-7
SMILES
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChI Key
WVXRAFOPTSTNLL-NKWVEPMBSA-N
InChI
InChI=1S/C10H13N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7+/m0/s1
Names and Synonyms
- Dideoxyadenosine Common Name
- Adenosine, 2′,3′-dideoxy- Synonym
- 2′,3′-Dideoxyadenosine Synonym
- Dideoxyadenosine Synonym
- NSC 98700 Synonym
- NQZ-047 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.25 g/mol | CAS Common Chemistry |
| 235.24699999999996 g/mol | RDKit | |
| 235.247 g/mol | RDKit | |
| Canonical SMILES | OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WVXRAFOPTSTNLL-NKWVEPMBSA-N | CAS Common Chemistry |
| Melting Point | 184-186 °C | CAS Common Chemistry |
| Name | Dideoxyadenosine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 99.08000000000001 Ų | RDKit |
| 99.08 Ų | RDKit | |
| 95.57 Ų | chempirical lib | |
| LogP | 0.07839999999999986 | RDKit |
| 0.0784 | RDKit | |
| Molar Refractivity | 59.965200000000024 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 235.106924656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 235.25 g/mol. Edit any field — others recompute live.
