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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 Weight:
153.11999999999998 g/mol
Names and Synonyms:
2-Fluoroadenine
2-Fluoro-7H-purin-6-amine
2-Fluoro-1H-purin-6-amine
NSC 27364
2-Fluoroadenine
2-Fluoro-6-aminopurine
2-Fluoro-9H-purin-6-amine
1H-Purin-6-amine, 2-fluoro-
Adenine, 2-fluoro-
9H-Purin-6-amine, 2-fluoro-
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)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 153.11999999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.045073348 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 80.48 Ų | RDKit |
| Physical Properties | LogP | 0.025800000000000156 | RDKit |
| molecular_mass | 153.12 g/mol | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Fluoroadenine | Legacy Database | |
| cas-canonical-smile | FC1=NC=2N=CNC2C(=N1)N | Legacy Database | |
| cas-inchi | InChI=1S/C5H4FN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11) | Legacy Database | |
| cas-inchi-key | InChIKey=WKMPTBDYDNUJLF-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | >350 °C (decomp) | Legacy Database | |
| cas-name | 2-Fluoroadenine | Legacy Database | |
| wikipedia-name | 2-Fluoroadenine | Legacy Database | |
| Molar | Molar Refractivity | 35.1701 | RDKit |
