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Cordycepin
CAS: 73-03-0 | C10H13N5O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
73-03-0
Molecular Formula:
C10H13N5O3
Molecular Mass:
251.25 g/mol
Names and Synonyms:
Cordycepin
Adenosine, 3′-deoxy-
Cordycepin
3′-Deoxyadenosine
9-Cordyceposidoadenine
9H-Purin-6-amine, 9-(3-deoxy-β-D-erythro-pentofuranosyl)-
β-D-erythro-Pentofuranoside, adenine-9 3-deoxy-
Cordycepine
9-(3-Deoxy-β-D-ribofuranosyl)adenine
NSC 63984
NSC 401022
NQZ-001
Identifiers:
SMILES:
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O
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
Key Properties
Melting Point
225.5 °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 |
| 251.24599999999998 g/mol | RDKit | |
| 251.101839276 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 |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 119.31000000000002 Ų | RDKit |
| LogP | -0.9508000000000008 | RDKit |
| Molar Refractivity | 61.355000000000025 | RDKit |
