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Molecule
N4-Acetylcytidine
CAS: 3768-18-1 · C11H15N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3768-18-1
- Molecular Formula
- C11H15N3O6
- Molecular Mass
- 285.26 g/mol
Identifiers
CAS Registry Number
3768-18-1
SMILES
CC(O)=Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChI Key
NIDVTARKFBZMOT-PEBGCTIMSA-N
InChI
InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/t6-,8-,9-,10-/m1/s1
Names and Synonyms
- N4-Acetylcytidine Synonym
- Cytidine, N-acetyl- Synonym
- Acetamide, N-(1,2-dihydro-2-oxo-1-β-D-ribofuranosyl-4-pyrimidinyl)- Synonym
- N-Acetylcytidine Synonym
- N4-Acetylcytidine Synonym
- 4-Acetylcytidine Synonym
- N4-Acetylcytidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.26 g/mol | CAS Common Chemistry |
| 285.25600000000003 g/mol | RDKit | |
| 285.256 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(C=CN1C2OC(CO)C(O)C2O)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/t6-,8-,9-,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NIDVTARKFBZMOT-PEBGCTIMSA-N | CAS Common Chemistry |
| Melting Point | 208-209 °C | CAS Common Chemistry |
| Name | N4-Acetylcytidine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 137.40000000000003 Ų | RDKit |
| 137.4 Ų | RDKit | |
| 143.94 Ų | chempirical lib | |
| LogP | -1.5372999999999997 | RDKit |
| -1.5373 | RDKit | |
| Molar Refractivity | 66.90420000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5455 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 285.09608520000006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 285.26 g/mol. Edit any field — others recompute live.
