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Molecule
Cytidine, 2′-Deoxy-2′,2′-Difluoro-, 3′,5′-Dibenzoate
CAS: 134790-39-9 · C23H19F2N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 134790-39-9
- Molecular Formula
- C23H19F2N3O6
- Molecular Mass
- 471.42 g/mol
Identifiers
CAS Registry Number
134790-39-9
SMILES
N=c1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C2(F)F)c(O)n1
InChI Key
ZPUUYUUQQGBHBU-HGHGUNKESA-N
InChI
InChI=1S/C23H19F2N3O6/c24-23(25)18(34-20(30)15-9-5-2-6-10-15)16(13-32-19(29)14-7-3-1-4-8-14)33-21(23)28-12-11-17(26)27-22(28)31/h1-12,16,18,21H,13H2,(H2,26,27,31)/t16-,18-,21-/m1/s1
Names and Synonyms
- Cytidine, 2′-Deoxy-2′,2′-Difluoro-, 3′,5′-Dibenzoate Synonym
- Cytidine, 2′-deoxy-2′,2′-difluoro-, 3′,5′-dibenzoate Synonym
- 3′,5′-Di-O-benzoyl-2′-deoxy-2′,2′-difluorocytidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 471.42 g/mol | CAS Common Chemistry |
| 471.41600000000017 g/mol | RDKit | |
| 471.416 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(N2C=CC(=NC2=O)N)C(F)(F)C1OC(=O)C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H19F2N3O6/c24-23(25)18(34-20(30)15-9-5-2-6-10-15)16(13-32-19(29)14-7-3-1-4-8-14)33-21(23)28-12-11-17(26)27-22(28)31/h1-12,16,18,21H,13H2,(H2,26,27,31)/t16-,18-,21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZPUUYUUQQGBHBU-HGHGUNKESA-N | CAS Common Chemistry |
| Name | Cytidine, 2′-deoxy-2′,2′-difluoro-, 3′,5′-dibenzoate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 123.73000000000002 Ų | RDKit |
| 123.73 Ų | RDKit | |
| 118.42 Ų | chempirical lib | |
| LogP | 2.683470000000001 | RDKit |
| 2.6835 | RDKit | |
| Molar Refractivity | 110.97350000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2174 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 471.124191768 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.
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MW = 471.42 g/mol. Edit any field — others recompute live.
