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Molecule
Fialuridine
CAS: 69123-98-4 · C9H10FIN2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69123-98-4
- Molecular Formula
- C9H10FIN2O5
- Molecular Mass
- 372.09 g/mol
Identifiers
CAS Registry Number
69123-98-4
SMILES
O=c1nc(O)c(I)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChI Key
IPVFGAYTKQKGBM-BYPJNBLXSA-N
InChI
InChI=1S/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5+,6-,8-/m1/s1
Names and Synonyms
- Fialuridine Common Name
- 2,4(1H,3H)-Pyrimidinedione, 1-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-5-iodo- Synonym
- 1-(2-Deoxy-2-fluoro-β-D-arabinofuranosyl)-5-iodo-2,4(1H,3H)-pyrimidinedione Synonym
- 1-(2′-Deoxy-2′-fluoro-β-D-arabinofuranosyl)-5-iodouracil Synonym
- 5-Iodo-2′-fluoroarauracil Synonym
- 1-(2-Deoxy-2-fluoro-β-D-arabinofuranosyl)-5-iodouracil Synonym
- FIAU Synonym
- Fialuridine Synonym
- Fluoroiodoarauracil Synonym
- NSC 678514 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.09 g/mol | CAS Common Chemistry |
| 372.0900000000001 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)N(C=C1I)C2OC(CO)C(O)C2F | CAS Common Chemistry |
| InChI | InChI=1S/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5+,6-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IPVFGAYTKQKGBM-BYPJNBLXSA-N | CAS Common Chemistry |
| Melting Point | 216-217 °C | CAS Common Chemistry |
| Name | Fialuridine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 104.81 Ų | RDKit |
| 111.35 Ų | chempirical lib | |
| LogP | -0.8577999999999999 | RDKit |
| -0.8578 | RDKit | |
| Molar Refractivity | 64.77740000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 371.9618476399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 372.09 g/mol. Edit any field — others recompute live.
