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Gemcitabine Hydrochloride
CAS: 122111-03-9 | C9H12ClF2N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122111-03-9
Molecular Formula:
C9H12ClF2N3O4
Molecular Mass:
299.66 g/mol
Names and Synonyms:
Gemcitabine Hydrochloride
Cytidine, 2′-deoxy-2′,2′-difluoro-, hydrochloride (1:1)
Cytidine, 2′-deoxy-2′,2′-difluoro-, monohydrochloride
LY 188011 hydrochloride
Gemcitabine hydrochloride
Gemzar
Gemsar
Gemcitera
GEMORAL
2′-Deoxy-2′,2′-difluorocytidine monohydrochloride
Identifiers:
SMILES:
Cl.N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(O)n1
InChI:
InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1
Key Properties
Melting Point
287-292 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 299.66 g/mol | CAS Common Chemistry |
| 299.661 g/mol | RDKit | |
| 299.04843998399997 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1N=C(N)C=CN1C2OC(CO)C(O)C2(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H11F2N3O4.ClH/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H/t4-,6-,7-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OKKDEIYWILRZIA-OSZBKLCCSA-N | CAS Common Chemistry |
| Melting Point | 287-292 °C | CAS Common Chemistry |
| Name | Gemcitabine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.59000000000002 Ų | RDKit |
| LogP | -0.6241300000000001 | RDKit |
| Molar Refractivity | 58.94410000000002 | RDKit |
