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1-(2-Deoxy-2-Fluoro-Β-D-Arabinofuranosyl)-2,4(1H,3H)-Pyrimidinedione
CAS: 69123-94-0 | C9H11FN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69123-94-0
Molecular Formula:
C9H11FN2O5
Molecular Mass:
246.19 g/mol
Names and Synonyms:
1-(2-Deoxy-2-Fluoro-Β-D-Arabinofuranosyl)-2,4(1H,3H)-Pyrimidinedione
2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-
1-(2-Deoxy-2-fluoro-β-D-arabinofuranosyl)-2,4(1H,3H)-pyrimidinedione
NUK-7
Identifiers:
SMILES:
O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChI:
InChI=1S/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,13,15H,3H2,(H,11,14,16)/t4-,6+,7-,8-/m1/s1
Key Properties
Melting Point
161-162 °C @ Solvent: Chloroform, Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 246.19 g/mol | CAS Common Chemistry |
| 246.19399999999996 g/mol | RDKit | |
| 246.065199672 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CN(C(=O)N1)C2OC(CO)C(O)C2F | CAS Common Chemistry |
| InChI | InChI=1S/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,13,15H,3H2,(H,11,14,16)/t4-,6+,7-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UIYWFOZZIZEEKJ-PXBUCIJWSA-N | CAS Common Chemistry |
| Melting Point | 161-162 °C @ Solvent: Chloroform, Methanol | CAS Common Chemistry |
| Name | 1-(2-Deoxy-2-fluoro-β-D-arabinofuranosyl)-2,4(1H,3H)-pyrimidinedione | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.81 Ų | RDKit |
| LogP | -1.4624000000000006 | RDKit |
| Molar Refractivity | 52.06040000000003 | RDKit |
