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Molecule
Uridine, 2′-Deoxy-5-Iodo-, 3′,5′-Diacetate
CAS: 1956-30-5 · C13H15IN2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1956-30-5
- Molecular Formula
- C13H15IN2O7
- Molecular Mass
- 438.17 g/mol
Identifiers
CAS Registry Number
1956-30-5
SMILES
CC(=O)OC[C@H]1O[C@@H](n2cc(I)c(O)nc2=O)C[C@@H]1OC(C)=O
InChI Key
LVDYIZDWXVFTQG-HBNTYKKESA-N
InChI
InChI=1S/C13H15IN2O7/c1-6(17)21-5-10-9(22-7(2)18)3-11(23-10)16-4-8(14)12(19)15-13(16)20/h4,9-11H,3,5H2,1-2H3,(H,15,19,20)/t9-,10+,11+/m0/s1
Names and Synonyms
- Uridine, 2′-Deoxy-5-Iodo-, 3′,5′-Diacetate Systematic Name
- Uridine, 2′-deoxy-5-iodo-, 3′,5′-diacetate Synonym
- 3′,5′-Di-O-acetyl-5-iodo-2′-deoxyuridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 438.17 g/mol | CAS Common Chemistry |
| 438.1740000000002 g/mol | RDKit | |
| 438.174 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(N2C=C(I)C(=O)NC2=O)CC1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H15IN2O7/c1-6(17)21-5-10-9(22-7(2)18)3-11(23-10)16-4-8(14)12(19)15-13(16)20/h4,9-11H,3,5H2,1-2H3,(H,15,19,20)/t9-,10+,11+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LVDYIZDWXVFTQG-HBNTYKKESA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C | CAS Common Chemistry |
| Name | Uridine, 2′-deoxy-5-iodo-, 3′,5′-diacetate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 116.95000000000002 Ų | RDKit |
| 116.95 Ų | RDKit | |
| 123.49 Ų | chempirical lib | |
| LogP | 0.3357999999999997 | RDKit |
| 0.3358 | RDKit | |
| Molar Refractivity | 83.59280000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 437.99239881999995 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 = 438.17 g/mol. Edit any field — others recompute live.
