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Molecule
Cytarabine Hydrochloride
CAS: 69-74-9 · C9H14ClN3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69-74-9
- Molecular Formula
- C9H14ClN3O5
- Molecular Mass
- 279.68 g/mol
Identifiers
CAS Registry Number
69-74-9
SMILES
Cl.N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)n1
InChI Key
KCURWTAZOZXKSJ-JBMRGDGGSA-N
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
Names and Synonyms
- Cytarabine Hydrochloride Common Name
- 2(1H)-Pyrimidinone, 4-amino-1-β-D-arabinofuranosyl-, hydrochloride (1:1) Synonym
- Cytosine, 1-β-D-arabinofuranosyl-, monohydrochloride Synonym
- 2(1H)-Pyrimidinone, 4-amino-1-β-D-arabinofuranosyl-, monohydrochloride Synonym
- U 19920A Synonym
- 1-β-D-Arabinofuranosylcytosine hydrochloride Synonym
- Cytarabine hydrochloride Synonym
- Cytosine arabinoside hydrochloride Synonym
- Aracytidine hydrochloride Synonym
- 1-β-D-Arabinofuranosylcytosine monohydrochloride Synonym
- Arabinofuranosylcytosine hydrochloride Synonym
- Arabinosylcytosine hydrochloride Synonym
- Spongocytidine-hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.68 g/mol | CAS Common Chemistry |
| 279.677 g/mol | chempirical lib | |
| 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 |
| 7 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 131.82000000000002 Ų | RDKit |
| 131.82 Ų | RDKit | |
| 126.51 Ų | chempirical lib | |
| LogP | -1.8985300000000005 | RDKit |
| -1.8985 | RDKit | |
| Molar Refractivity | 60.00390000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 279.062198228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 279.68 g/mol. Edit any field — others recompute live.
