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Molecule
2′-O-(2-Methoxyethyl)Cytidine
CAS: 223777-16-0 · C12H19N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 223777-16-0
- Molecular Formula
- C12H19N3O6
- Molecular Mass
- 301.30 g/mol
Identifiers
CAS Registry Number
223777-16-0
SMILES
COCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=N)nc1O
InChI Key
YKOGMMXZKKVMBT-QCNRFFRDSA-N
InChI
InChI=1S/C12H19N3O6/c1-19-4-5-20-10-9(17)7(6-16)21-11(10)15-3-2-8(13)14-12(15)18/h2-3,7,9-11,16-17H,4-6H2,1H3,(H2,13,14,18)/t7-,9-,10-,11-/m1/s1
Names and Synonyms
- 2′-O-(2-Methoxyethyl)Cytidine Systematic Name
- Cytidine, 2′-O-(2-methoxyethyl)- Synonym
- 2′-O-(2-Methoxyethyl)cytidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.30 g/mol | CAS Common Chemistry |
| 301.299 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)C=CN1C2OC(CO)C(O)C2OCCOC | CAS Common Chemistry |
| InChI | InChI=1S/C12H19N3O6/c1-19-4-5-20-10-9(17)7(6-16)21-11(10)15-3-2-8(13)14-12(15)18/h2-3,7,9-11,16-17H,4-6H2,1H3,(H2,13,14,18)/t7-,9-,10-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YKOGMMXZKKVMBT-QCNRFFRDSA-N | CAS Common Chemistry |
| Name | 2′-O-(2-Methoxyethyl)cytidine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 130.05 Ų | RDKit |
| 124.74 Ų | chempirical lib | |
| LogP | -1.6496299999999988 | RDKit |
| -1.6496 | RDKit | |
| Molar Refractivity | 68.36510000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 301.127385328 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 301.30 g/mol. Edit any field — others recompute live.
