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2-Fluoroadenine
CAS: 700-49-2 | C5H4FN5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
700-49-2
Molecular Formula:
C5H4FN5
Molecular Mass:
153.12 g/mol
Names and Synonyms:
2-Fluoroadenine
9H-Purin-6-amine, 2-fluoro-
Adenine, 2-fluoro-
1H-Purin-6-amine, 2-fluoro-
2-Fluoro-9H-purin-6-amine
2-Fluoro-6-aminopurine
2-Fluoroadenine
NSC 27364
2-Fluoro-1H-purin-6-amine
2-Fluoro-7H-purin-6-amine
Identifiers:
SMILES:
Nc1nc(F)[nH]c2ncnc1-2
InChI:
InChI=1S/C5H4FN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)
Key Properties
Melting Point
>350 °C (decomp)
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 | 153.12 g/mol | CAS Common Chemistry |
| 153.11999999999998 g/mol | RDKit | |
| 153.045073348 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Fluoroadenine | CAS Common Chemistry |
| Canonical SMILES | FC1=NC=2N=CNC2C(=N1)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H4FN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WKMPTBDYDNUJLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >350 °C (decomp) | CAS Common Chemistry |
| Name | 2-Fluoroadenine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.48 Ų | RDKit |
| LogP | 0.025800000000000156 | RDKit |
| Molar Refractivity | 35.1701 | RDKit |
