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Molecule
Cordycepin
CAS: 73-03-0 · C10H13N5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 73-03-0
- Molecular Formula
- C10H13N5O3
- Molecular Mass
- 251.25 g/mol
Identifiers
CAS Registry Number
73-03-0
SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O
InChI Key
OFEZSBMBBKLLBJ-BAJZRUMYSA-N
InChI
InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1
Names and Synonyms
- Cordycepin Synonym
- Adenosine, 3′-deoxy- Synonym
- Cordycepin Synonym
- 3′-Deoxyadenosine Synonym
- 9-Cordyceposidoadenine Synonym
- 9H-Purin-6-amine, 9-(3-deoxy-β-D-erythro-pentofuranosyl)- Synonym
- β-D-erythro-Pentofuranoside, adenine-9 3-deoxy- Synonym
- Cordycepine Synonym
- 9-(3-Deoxy-β-D-ribofuranosyl)adenine Synonym
- NSC 63984 Synonym
- NSC 401022 Synonym
- NQZ-001 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/Cordycepin | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,10+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OFEZSBMBBKLLBJ-BAJZRUMYSA-N | CAS Common Chemistry |
| Melting Point | 225.5 °C | CAS Common Chemistry |
| Name | Cordycepin | 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 | -0.9508000000000008 | 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.
