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Molecule
9-(2-Hydroxyethyl)Adenine
CAS: 707-99-3 · C7H9N5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 707-99-3
- Molecular Formula
- C7H9N5O
- Molecular Mass
- 179.18 g/mol
Identifiers
CAS Registry Number
707-99-3
SMILES
Nc1ncnc2c1ncn2CCO
InChI Key
VAQOTZQDXZDBJK-UHFFFAOYSA-N
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)
Names and Synonyms
- 9-(2-Hydroxyethyl)Adenine Systematic Name
- 9H-Purine-9-ethanol, 6-amino- Synonym
- 6-Amino-9H-purine-9-ethanol Synonym
- 9-(2-Hydroxyethyl)adenine Synonym
- 9-(β-Hydroxyethyl)adenine Synonym
- NSC 51467 Synonym
- 2-(6-Amino-9H-purin-9-yl)ethanol Synonym
- 2-(6-Amino-9H-purin-9-yl)ethan-1-ol Synonym
- 2-(6-Aminopurin-9-yl)ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.18 g/mol | CAS Common Chemistry |
| 179.18299999999996 g/mol | RDKit | |
| 179.183 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 |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 89.85000000000001 Ų | RDKit |
| 89.85 Ų | RDKit | |
| 86.34 Ų | chempirical lib | |
| LogP | -0.5992000000000002 | RDKit |
| -0.5992 | RDKit | |
| Molar Refractivity | 46.82120000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 179.080709908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 179.18 g/mol. Edit any field — others recompute live.
