Back to Search
Cytarabine Hydrochloride
CAS: 69-74-9 | C9H14ClN3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69-74-9
Molecular Formula:
C9H14ClN3O5
Molecular Mass:
279.68 g/mol
Names and Synonyms:
Cytarabine Hydrochloride
2(1H)-Pyrimidinone, 4-amino-1-β-D-arabinofuranosyl-, hydrochloride (1:1)
Cytosine, 1-β-D-arabinofuranosyl-, monohydrochloride
2(1H)-Pyrimidinone, 4-amino-1-β-D-arabinofuranosyl-, monohydrochloride
U 19920A
1-β-D-Arabinofuranosylcytosine hydrochloride
Cytarabine hydrochloride
Cytosine arabinoside hydrochloride
Aracytidine hydrochloride
1-β-D-Arabinofuranosylcytosine monohydrochloride
Arabinofuranosylcytosine hydrochloride
Arabinosylcytosine hydrochloride
Spongocytidine-hydrochloride
Identifiers:
SMILES:
Cl.N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)n1
InChI:
InChI=1S/C9H13N3O5.ClH/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);1H/t4-,6-,7+,8-;/m1./s1
Key Properties
Melting Point
186-188 °C
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 | 279.68 g/mol | CAS Common Chemistry |
| 279.062198228 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1N=C(N)C=CN1C2OC(CO)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N3O5.ClH/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16);1H/t4-,6-,7+,8-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KCURWTAZOZXKSJ-JBMRGDGGSA-N | CAS Common Chemistry |
| Melting Point | 186-188 °C | CAS Common Chemistry |
| Name | Cytarabine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 131.82000000000002 Ų | RDKit |
| LogP | -1.8985300000000005 | RDKit |
| Molar Refractivity | 60.00390000000003 | RDKit |
