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Molecule
2-Amino-9-(2-Deoxy-2-Fluoro-Β-D-Arabinofuranosyl)-1,9-Dihydro-6H-Purin-6-One
CAS: 103884-98-6 · C10H12FN5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103884-98-6
- Molecular Formula
- C10H12FN5O4
- Molecular Mass
- 285.24 g/mol
Identifiers
CAS Registry Number
103884-98-6
SMILES
N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2[nH]1
InChI Key
UXUZARPLRQRNNX-AYQXTPAHSA-N
InChI
InChI=1S/C10H12FN5O4/c11-4-6(18)3(1-17)20-9(4)16-2-13-5-7(16)14-10(12)15-8(5)19/h2-4,6,9,17-18H,1H2,(H3,12,14,15,19)/t3-,4+,6-,9-/m1/s1
Names and Synonyms
- 2-Amino-9-(2-Deoxy-2-Fluoro-Β-D-Arabinofuranosyl)-1,9-Dihydro-6H-Purin-6-One Synonym
- 6H-Purin-6-one, 2-amino-9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-1,9-dihydro- Synonym
- 2-Amino-9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-1,9-dihydro-6H-purin-6-one Synonym
- NUK-2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.24 g/mol | CAS Common Chemistry |
| 285.235 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)NC2=C1N=CN2C3OC(CO)C(O)C3F | CAS Common Chemistry |
| InChI | InChI=1S/C10H12FN5O4/c11-4-6(18)3(1-17)20-9(4)16-2-13-5-7(16)14-10(12)15-8(5)19/h2-4,6,9,17-18H,1H2,(H3,12,14,15,19)/t3-,4+,6-,9-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UXUZARPLRQRNNX-AYQXTPAHSA-N | CAS Common Chemistry |
| Melting Point | 275-279 °C | CAS Common Chemistry |
| Name | 2-Amino-9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-1,9-dihydro-6H-purin-6-one | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 140.27 Ų | RDKit |
| 130.67 Ų | chempirical lib | |
| LogP | -1.4668300000000005 | RDKit |
| -1.4668 | RDKit | |
| Molar Refractivity | 61.29680000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 285.087332084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 285.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12FN5O4.
