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9-(2-Hydroxyethyl)Adenine
CAS: 707-99-3 | C7H9N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
707-99-3
Molecular Formula:
C7H9N5O
Molecular Mass:
179.18 g/mol
Names and Synonyms:
9-(2-Hydroxyethyl)Adenine
9H-Purine-9-ethanol, 6-amino-
6-Amino-9H-purine-9-ethanol
9-(2-Hydroxyethyl)adenine
9-(β-Hydroxyethyl)adenine
NSC 51467
2-(6-Amino-9H-purin-9-yl)ethanol
2-(6-Amino-9H-purin-9-yl)ethan-1-ol
2-(6-Aminopurin-9-yl)ethanol
Identifiers:
SMILES:
Nc1ncnc2c1ncn2CCO
InChI:
InChI=1S/C7H9N5O/c8-6-5-7(10-3-9-6)12(1-2-13)4-11-5/h3-4,13H,1-2H2,(H2,8,9,10)
Key Properties
Melting Point
238-239 °C @ Solvent: Ethanol
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 | 179.18 g/mol | CAS Common Chemistry |
| 179.18299999999996 g/mol | RDKit | |
| 179.080709908 g/mol | RDKit | |
| Canonical SMILES | OCCN1C=NC=2C(=NC=NC21)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H9N5O/c8-6-5-7(10-3-9-6)12(1-2-13)4-11-5/h3-4,13H,1-2H2,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=VAQOTZQDXZDBJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238-239 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 9-(2-Hydroxyethyl)adenine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 89.85000000000001 Ų | RDKit |
| LogP | -0.5992000000000002 | RDKit |
| Molar Refractivity | 46.82120000000001 | RDKit |
