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2′-Deoxy-2′-Fluorocytidine
CAS: 10212-20-1 | C9H12FN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10212-20-1
Molecular Formula:
C9H12FN3O4
Molecular Mass:
245.21 g/mol
Names and Synonyms:
2′-Deoxy-2′-Fluorocytidine
Cytidine, 2′-deoxy-2′-fluoro-
2′-Deoxy-2′-fluorocytidine
2′-Fluoro-2′-deoxy-β-D-ribofuranosylcytosine
2′-Fluoro-2′-deoxycytidine
NSC 529432
1562: PN: US6617438 TABLE: 1 claimed sequence
4-Amino-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Identifiers:
SMILES:
N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(O)n1
InChI:
InChI=1S/C9H12FN3O4/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6-,7-,8-/m1/s1
Key Properties
Melting Point
163-167 °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 | 245.21 g/mol | CAS Common Chemistry |
| 245.081184084 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)C=CN1C2OC(CO)C(O)C2F | CAS Common Chemistry |
| InChI | InChI=1S/C9H12FN3O4/c10-6-7(15)4(3-14)17-8(6)13-2-1-5(11)12-9(13)16/h1-2,4,6-8,14-15H,3H2,(H2,11,12,16)/t4-,6-,7-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NVZFZMCNALTPBY-XVFCMESISA-N | CAS Common Chemistry |
| Melting Point | 163-167 °C | CAS Common Chemistry |
| Name | 2′-Deoxy-2′-fluorocytidine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.59000000000002 Ų | RDKit |
| LogP | -1.3431300000000004 | RDKit |
| Molar Refractivity | 51.64510000000002 | RDKit |
