Back to Search
Molecule
5-Iodo-2′-Deoxyuridine
CAS: 54-42-2 · C9H11IN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54-42-2
- Molecular Formula
- C9H11IN2O5
- Molecular Mass
- 354.10 g/mol
Identifiers
CAS Registry Number
54-42-2
SMILES
O=c1nc(O)c(I)cn1[C@H]1C[C@H](O)[C@@H](CO)O1
InChI Key
XQFRJNBWHJMXHO-RRKCRQDMSA-N
InChI
InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
Names and Synonyms
- 5-Iodo-2′-Deoxyuridine Systematic Name
- Herpe-Gel Synonym
- Uridine, 2′-deoxy-5-iodo- Synonym
- 2′-Deoxy-5-iodouridine Synonym
- NSC 39661 Synonym
- Dendrid Synonym
- Emanil Synonym
- Herplex Synonym
- Idoxuridine Synonym
- IDU Synonym
- 5-Iodouracil deoxyriboside Synonym
- Stoxil Synonym
- 5-Iododeoxyuridine Synonym
- Synmiol Synonym
- IUDR Synonym
- Iododeoxyuridine Synonym
- 1-(2-Deoxy-β-D-ribofuranosyl)-5-iodouracil Synonym
- IDUR Synonym
- Idexur Synonym
- Idulea Synonym
- Idu Oculos Synonym
- Ophthalmadine Synonym
- Iduridin Synonym
- Kerecid Synonym
- Idoxuridin Synonym
- Iducher Synonym
- Herpesil Synonym
- Herpidu Synonym
- Joddeoxiuridin Synonym
- 5-Iodo-2′-desoxyuridine Synonym
- 5-Iodo-2′-deoxyuridine Synonym
- Virudox Synonym
- SKF 14287 Synonym
- Allergan 211 Synonym
- Idoxene Synonym
- 5IUDR Synonym
- Stoxip Synonym
- (+)-5-Iodo-2′-deoxyuridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.10 g/mol | CAS Common Chemistry |
| 354.10000000000014 g/mol | RDKit | |
| 354.1 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)N(C=C1I)C2OC(CO)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XQFRJNBWHJMXHO-RRKCRQDMSA-N | CAS Common Chemistry |
| Melting Point | 263 °C | CAS Common Chemistry |
| Name | 5-Iodo-2′-deoxyuridine | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | -0.8058000000000001 | RDKit |
| -0.8058 | RDKit | |
| Molar Refractivity | 64.49840000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 353.97126945199994 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.
External Resources
Convert
Quick conversion
MW = 354.10 g/mol. Edit any field — others recompute live.
