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Molecule
2′-Deoxy-2′-Fluoro-2′-C-Methylcytidine
CAS: 817204-33-4 · C10H14FN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 817204-33-4
- Molecular Formula
- C10H14FN3O4
- Molecular Mass
- 259.24 g/mol
Identifiers
CAS Registry Number
817204-33-4
SMILES
C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=N)nc1O
InChI Key
NYPIRLYMDJMKGW-VPCXQMTMSA-N
InChI
InChI=1S/C10H14FN3O4/c1-10(11)7(16)5(4-15)18-8(10)14-3-2-6(12)13-9(14)17/h2-3,5,7-8,15-16H,4H2,1H3,(H2,12,13,17)/t5-,7-,8-,10-/m1/s1
Names and Synonyms
- 2′-Deoxy-2′-Fluoro-2′-C-Methylcytidine Synonym
- Cytidine, 2′-deoxy-2′-fluoro-2′-methyl-, (2′R)- Synonym
- (2′R)-2′-Deoxy-2′-fluoro-2′-methylcytidine Synonym
- PSI 6130 Synonym
- R 1656 Synonym
- 2′-Deoxy-2′-fluoro-2′-C-methylcytidine Synonym
- 2′-Deoxy-2′-fluoro-2′-C-methylcytidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.24 g/mol | CAS Common Chemistry |
| 259.237 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)C=CN1C2OC(CO)C(O)C2(F)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14FN3O4/c1-10(11)7(16)5(4-15)18-8(10)14-3-2-6(12)13-9(14)17/h2-3,5,7-8,15-16H,4H2,1H3,(H2,12,13,17)/t5-,7-,8-,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NYPIRLYMDJMKGW-VPCXQMTMSA-N | CAS Common Chemistry |
| Melting Point | 216.4-218.0 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2′-Deoxy-2′-fluoro-2′-C-methylcytidine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.59 Ų | RDKit |
| 106.28 Ų | chempirical lib | |
| LogP | -0.9530300000000005 | RDKit |
| -0.953 | RDKit | |
| Molar Refractivity | 56.262100000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 259.096834148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 259.24 g/mol. Edit any field — others recompute live.
