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Adenosine, 2-Fluoro-, 2′,3′,5′-Triacetate
CAS: 15811-32-2 | C16H18FN5O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15811-32-2
Molecular Formula:
C16H18FN5O7
Molecular Mass:
411.35 g/mol
Names and Synonyms:
Adenosine, 2-Fluoro-, 2′,3′,5′-Triacetate
Adenosine, 2-fluoro-, 2′,3′,5′-triacetate
NSC 108853
2′,3′,5′-Tri-O-acetyl-2-fluoroadenosine
Identifiers:
SMILES:
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChI:
InChI=1S/C16H18FN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(18)20-16(17)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3,(H2,18,20,21)/t9-,11-,12-,15-/m1/s1
Key Properties
Melting Point
210-212 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 411.35 g/mol | CAS Common Chemistry |
| 411.3460000000002 g/mol | RDKit | |
| 411.1190261359999 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(N2C=NC=3C(=NC(F)=NC32)N)C(OC(=O)C)C1OC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H18FN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(18)20-16(17)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3,(H2,18,20,21)/t9-,11-,12-,15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LDICZLRLPNWOIS-SDBHATRESA-N | CAS Common Chemistry |
| Melting Point | 210-212 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Adenosine, 2-fluoro-, 2′,3′,5′-triacetate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 157.75 Ų | RDKit |
| LogP | -0.12849999999999984 | RDKit |
| Molar Refractivity | 91.34440000000002 | RDKit |
