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Molecule
Cytarabine
CAS: 147-94-4 · C9H13N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 147-94-4
- Molecular Formula
- C9H13N3O5
- Molecular Mass
- 243.22 g/mol
Identifiers
CAS Registry Number
147-94-4
SMILES
N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)n1
InChI Key
UHDGCWIWMRVCDJ-CCXZUQQUSA-N
InChI
InChI=1S/C9H13N3O5/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)/t4-,6-,7+,8-/m1/s1
Names and Synonyms
- Cytarabine Common Name
- 2(1H)-Pyrimidinone, 4-amino-1-β-D-arabinofuranosyl- Synonym
- Cytarabin Synonym
- Cytosine, 1-β-D-arabinofuranosyl- Synonym
- 4-Amino-1-β-D-arabinofuranosyl-2(1H)-pyrimidinone Synonym
- 4-Amino-1-arabinofuranosyl-2-oxo-1,2-dihydropyrimidine Synonym
- 1-(Arabinofuranosyl)cytosine Synonym
- Cytarabine Synonym
- Aracytidine Synonym
- ara-Cytosine Synonym
- 1-β-D-Arabinosylcytosine Synonym
- 1-β-Arabinofuranosylcytosine Synonym
- (Arabinofuranosyl)cytosine Synonym
- Cytosine β-D-arabinofuranoside Synonym
- Cytosar Synonym
- Cytarabinoside Synonym
- U 19920 Synonym
- Ara-C Synonym
- NSC 63878 Synonym
- Ac 1075 Synonym
- U 19920A Synonym
- Spongocytidine Synonym
- Alexan Synonym
- Cyclocide Synonym
- Cytosine-1-β-arabinofuranoside Synonym
- Cytosine-1-β-D-arabinofuranoside Synonym
- 1-(β-D-Arabinofuranosyl)cytosine Synonym
- Cytosine β-D-arabinoside Synonym
- Aracytin Synonym
- Cytosine arabinoside Synonym
- Arafcyt Synonym
- Arabinocytosine Synonym
- Arabinoside C Synonym
- Citozar Synonym
- Udicil Synonym
- DepoCyte Synonym
- Aracytine Synonym
- Iretin Synonym
- NSC 287459 Synonym
- Cytosar U Synonym
- CHX 3311 Synonym
- Arabitin Synonym
- Erpalfa Synonym
- Tarabine PFS Synonym
- Ara-cell Synonym
- Cylocide Synonym
- DepoCyt Synonym
- Cylocide N Synonym
- 4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one Synonym
- MK 8242 Synonym
- SCH 900242 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.22 g/mol | CAS Common Chemistry |
| 243.21900000000002 g/mol | RDKit | |
| 243.219 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)C=CN1C2OC(CO)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N3O5/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)/t4-,6-,7+,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UHDGCWIWMRVCDJ-CCXZUQQUSA-N | CAS Common Chemistry |
| Melting Point | 212-213 °C | CAS Common Chemistry |
| Name | Cytarabine | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | -2.32033 | RDKit |
| -2.3203 | RDKit | |
| Molar Refractivity | 52.755900000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 243.085520516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
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MW = 243.22 g/mol. Edit any field — others recompute live.
