Back to Search
5-Iodouridine
CAS: 1024-99-3 | C9H11IN2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1024-99-3
Molecular Formula:
C9H11IN2O6
Molecular Mass:
370.10 g/mol
Names and Synonyms:
5-Iodouridine
Uridine, 5-iodo-
5-Iodouridine
NSC 523375
Identifiers:
SMILES:
O=c1nc(O)c(I)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI:
InChI=1S/C9H11IN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1
Key Properties
Melting Point
205-210 °C (decomp)
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 | 370.10 g/mol | CAS Common Chemistry |
| 370.0990000000001 g/mol | RDKit | |
| 369.9661840719999 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)N(C=C1I)C2OC(CO)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H11IN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RKSLVDIXBGWPIS-UAKXSSHOSA-N | CAS Common Chemistry |
| Melting Point | 205-210 °C (decomp) | CAS Common Chemistry |
| Name | 5-Iodouridine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 125.04 Ų | RDKit |
| LogP | -1.8350000000000002 | RDKit |
| Molar Refractivity | 65.88820000000001 | RDKit |
