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Molecule
Deoxyadenosine
CAS: 958-09-8 · C10H13N5O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 958-09-8
- Molecular Formula
- C10H13N5O3
- Molecular Mass
- 251.25 g/mol
Identifiers
CAS Registry Number
958-09-8
SMILES
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChI Key
OLXZPDWKRNYJJZ-RRKCRQDMSA-N
InChI
InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
Names and Synonyms
- Deoxyadenosine Common Name
- Adenosine, 2′-deoxy- Synonym
- 2′-Deoxyadenosine Synonym
- Adenine deoxyribonucleoside Synonym
- Adenine deoxyribose Synonym
- Deoxyadenosine Synonym
- β-D-erythro-Pentofuranoside, adenine-9 2-deoxy- Synonym
- 9H-Purin-6-amine, 9-(2-deoxy-β-D-erythro-pentofuranosyl)- Synonym
- 9H-Purin-6-amine, 9-(2-deoxy-β-D-ribofuranosyl)- Synonym
- β-D-Ribofuranose, 1-(6-amino-9H-purin-9-yl)-1,2-dideoxy- Synonym
- Adenyldeoxyriboside Synonym
- Desoxyadenosine Synonym
- 9-(2-Deoxy-β-D-erythro-pentofuranosyl)adenine Synonym
- dA Synonym
- NSC 141848 Synonym
- NSC 143510 Synonym
- NSC 83258 Synonym
- 167: PN: US20040053876 SEQID: 167 unclaimed DNA Synonym
- NQZ-035 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.25 g/mol | CAS Common Chemistry |
| 251.24599999999998 g/mol | RDKit | |
| 251.246 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Deoxyadenosine | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OLXZPDWKRNYJJZ-RRKCRQDMSA-N | CAS Common Chemistry |
| Melting Point | 187.5-189.0 °C | CAS Common Chemistry |
| Name | Deoxyadenosine | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | -0.9508000000000003 | RDKit |
| -0.9508 | RDKit | |
| Molar Refractivity | 61.355000000000025 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 251.101839276 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
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MW = 251.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13N5O3.
