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Molecule
Cytidine, N-Benzoyl-2′-Deoxy-2′-Fluoro-2′-Methyl-, 3′,5′-Dibenzoate, (2′R)-
CAS: 817204-32-3 · C31H26FN3O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 817204-32-3
- Molecular Formula
- C31H26FN3O7
- Molecular Mass
- 571.56 g/mol
Identifiers
CAS Registry Number
817204-32-3
SMILES
C[C@@]1(F)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(=NC(=O)c2ccccc2)nc1O
InChI Key
MXEQSUUFNWPUJH-RDWHIKKYSA-N
InChI
InChI=1S/C31H26FN3O7/c1-31(32)25(42-28(38)22-15-9-4-10-16-22)23(19-40-27(37)21-13-7-3-8-14-21)41-29(31)35-18-17-24(34-30(35)39)33-26(36)20-11-5-2-6-12-20/h2-18,23,25,29H,19H2,1H3,(H,33,34,36,39)/t23-,25-,29-,31-/m1/s1
Names and Synonyms
- Cytidine, N-Benzoyl-2′-Deoxy-2′-Fluoro-2′-Methyl-, 3′,5′-Dibenzoate, (2′R)- Synonym
- Cytidine, N-benzoyl-2′-deoxy-2′-fluoro-2′-methyl-, 3′,5′-dibenzoate, (2′R)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 571.56 g/mol | CAS Common Chemistry |
| 571.5610000000001 g/mol | RDKit | |
| 571.561 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(N2C=CC(=NC2=O)NC(=O)C=3C=CC=CC3)C(F)(C)C1OC(=O)C=4C=CC=CC4)C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C31H26FN3O7/c1-31(32)25(42-28(38)22-15-9-4-10-16-22)23(19-40-27(37)21-13-7-3-8-14-21)41-29(31)35-18-17-24(34-30(35)39)33-26(36)20-11-5-2-6-12-20/h2-18,23,25,29H,19H2,1H3,(H,33,34,36,39)/t23-,25-,29-,31-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MXEQSUUFNWPUJH-RDWHIKKYSA-N | CAS Common Chemistry |
| Melting Point | 241 °C @ Solvent: Dichloromethane, Hexane | CAS Common Chemistry |
| Name | Cytidine, N-benzoyl-2′-deoxy-2′-fluoro-2′-methyl-, 3′,5′-dibenzoate, (2′R)- | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 129.31 Ų | RDKit |
| 135.85 Ų | chempirical lib | |
| LogP | 4.038000000000004 | RDKit |
| 4.038 | RDKit | |
| Molar Refractivity | 146.0202999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1935 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 571.1754783920001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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.
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MW = 571.56 g/mol. Edit any field — others recompute live.
