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Molecule
N4-Hydroxycytidine
CAS: 3258-02-4 · C9H13N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3258-02-4
- Molecular Formula
- C9H13N3O6
- Molecular Mass
- 259.22 g/mol
Identifiers
CAS Registry Number
3258-02-4
SMILES
O=c1nc(NO)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI Key
XCUAIINAJCDIPM-XVFCMESISA-N
InChI
InChI=1S/C9H13N3O6/c13-3-4-6(14)7(15)8(18-4)12-2-1-5(11-17)10-9(12)16/h1-2,4,6-8,13-15,17H,3H2,(H,10,11,16)/t4-,6-,7-,8-/m1/s1
Names and Synonyms
- N4-Hydroxycytidine Common Name
- Uridine, 4-oxime Synonym
- Cytidine, N-hydroxy- Synonym
- N4-Hydroxycytidine Synonym
- N-Hydroxycytidine Synonym
- EIDD 1931 Synonym
- NHC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.22 g/mol | CAS Common Chemistry |
| 259.21799999999996 g/mol | RDKit | |
| 259.218 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=NO)C=CN1C2OC(CO)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N3O6/c13-3-4-6(14)7(15)8(18-4)12-2-1-5(11-17)10-9(12)16/h1-2,4,6-8,13-15,17H,3H2,(H,10,11,16)/t4-,6-,7-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XCUAIINAJCDIPM-XVFCMESISA-N | CAS Common Chemistry |
| Melting Point | 169-172 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | N4-Hydroxycytidine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 137.07000000000002 Ų | RDKit |
| 137.07 Ų | RDKit | |
| 143.61 Ų | chempirical lib | |
| LogP | -2.3440999999999987 | RDKit |
| -2.3441 | RDKit | |
| Molar Refractivity | 56.915600000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 259.080435136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 259.22 g/mol. Edit any field — others recompute live.
