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5-Hydroxymethyl-2′-Deoxyuridine
CAS: 5116-24-5 | C10H14N2O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5116-24-5
Molecular Formula:
C10H14N2O6
Molecular Mass:
258.23 g/mol
Names and Synonyms:
5-Hydroxymethyl-2′-Deoxyuridine
Thymidine, α-hydroxy-
Uridine, 2′-deoxy-5-(hydroxymethyl)-
α-Hydroxythymidine
5-Hydroxymethyldeoxyuridine
5-Hydroxymethyl-2′-deoxyuridine
2′-Desoxy-5-hydroxymethyluridine
2′-Deoxy-5-(hydroxymethyl)uridine
5-(Hydroxymethyl)-2′-desoxyuridine
Identifiers:
SMILES:
O=c1nc(O)c(CO)cn1[C@H]1C[C@H](O)[C@@H](CO)O1
InChI:
InChI=1S/C10H14N2O6/c13-3-5-2-12(10(17)11-9(5)16)8-1-6(15)7(4-14)18-8/h2,6-8,13-15H,1,3-4H2,(H,11,16,17)/t6-,7+,8+/m0/s1
Key Properties
Melting Point
176-179 °C
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 | 258.23 g/mol | CAS Common Chemistry |
| 258.22999999999996 g/mol | RDKit | |
| 258.085186168 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)N(C=C1CO)C2OC(CO)C(O)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2O6/c13-3-5-2-12(10(17)11-9(5)16)8-1-6(15)7(4-14)18-8/h2,6-8,13-15H,1,3-4H2,(H,11,16,17)/t6-,7+,8+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IPAVKOYJGUMINP-XLPZGREQSA-N | CAS Common Chemistry |
| Melting Point | 176-179 °C | CAS Common Chemistry |
| Name | 5-Hydroxymethyl-2′-deoxyuridine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 125.04 Ų | RDKit |
| LogP | -1.9181000000000001 | RDKit |
| Molar Refractivity | 57.704200000000036 | RDKit |
