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Molecule
Cytidine, 5′-Deoxy-5-Fluoro-N-[(Pentyloxy)Carbonyl]-, 2′,3′-Diacetate
CAS: 162204-20-8 · C19H26FN3O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 162204-20-8
- Molecular Formula
- C19H26FN3O8
- Molecular Mass
- 443.43 g/mol
Identifiers
CAS Registry Number
162204-20-8
SMILES
CCCCCOC(O)=Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1F
InChI Key
WMJHGZFQHPCWQZ-GWBBYGMBSA-N
InChI
InChI=1S/C19H26FN3O8/c1-5-6-7-8-28-19(27)22-16-13(20)9-23(18(26)21-16)17-15(31-12(4)25)14(10(2)29-17)30-11(3)24/h9-10,14-15,17H,5-8H2,1-4H3,(H,21,22,26,27)/t10-,14-,15-,17-/m1/s1
Names and Synonyms
- Cytidine, 5′-Deoxy-5-Fluoro-N-[(Pentyloxy)Carbonyl]-, 2′,3′-Diacetate Synonym
- Cytidine, 5′-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]-, 2′,3′-diacetate Synonym
- Carbamic acid, [1-(2,3-di-O-acetyl-5-deoxy-β-D-ribofuranosyl)-5-fluoro-1,2-dihydro-2-oxo-4-pyrimidinyl]-, pentyl ester Synonym
- 2′,3′-Di-O-acetyl-5′-deoxy-5-fluoro-N4-(pentyloxycarbonyl)cytidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 443.43 g/mol | CAS Common Chemistry |
| 443.42800000000017 g/mol | RDKit | |
| 443.428 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCC)NC1=NC(=O)N(C=C1F)C2OC(C)C(OC(=O)C)C2OC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H26FN3O8/c1-5-6-7-8-28-19(27)22-16-13(20)9-23(18(26)21-16)17-15(31-12(4)25)14(10(2)29-17)30-11(3)24/h9-10,14-15,17H,5-8H2,1-4H3,(H,21,22,26,27)/t10-,14-,15-,17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WMJHGZFQHPCWQZ-GWBBYGMBSA-N | CAS Common Chemistry |
| Melting Point | 50-51 °C | CAS Common Chemistry |
| Name | Cytidine, 5′-deoxy-5-fluoro-N-[(pentyloxy)carbonyl]-, 2′,3′-diacetate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 138.54000000000002 Ų | RDKit |
| 138.54 Ų | RDKit | |
| 145.08 Ų | chempirical lib | |
| LogP | 1.9153999999999998 | RDKit |
| 1.9154 | RDKit | |
| Molar Refractivity | 104.34780000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6316 | RDKit |
| 0.63 | chempirical lib | |
| Exact Mass | 443.1703930119999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 = 443.43 g/mol. Edit any field — others recompute live.
