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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 Weight:
243.21900000000002 g/mol
Names and Synonyms:
Cytarabine
SCH 900242
MK 8242
4-Amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Cylocide N
DepoCyt
Cylocide
Ara-cell
Tarabine PFS
Erpalfa
Arabitin
CHX 3311
Cytosar U
NSC 287459
Iretin
Aracytine
DepoCyte
Udicil
Citozar
Arabinoside C
Arabinocytosine
Arafcyt
Cytosine arabinoside
Aracytin
Cytosine β-D-arabinoside
1-(β-D-Arabinofuranosyl)cytosine
Cytosine-1-β-D-arabinofuranoside
Cytosine-1-β-arabinofuranoside
Cyclocide
Alexan
Spongocytidine
U 19920A
Ac 1075
NSC 63878
Ara-C
U 19920
Cytarabinoside
Cytosar
Cytosine β-D-arabinofuranoside
(Arabinofuranosyl)cytosine
1-β-Arabinofuranosylcytosine
1-β-D-Arabinosylcytosine
ara-Cytosine
Aracytidine
Cytarabine
1-(Arabinofuranosyl)cytosine
4-Amino-1-arabinofuranosyl-2-oxo-1,2-dihydropyrimidine
4-Amino-1-β-D-arabinofuranosyl-2(1H)-pyrimidinone
Cytosine, 1-β-D-arabinofuranosyl-
Cytarabin
2(1H)-Pyrimidinone, 4-amino-1-β-D-arabinofuranosyl-
Identifiers:
SMILES:
N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)n1
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 243.22 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N=C(N)C=CN1C2OC(CO)C(O)C2O None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=UHDGCWIWMRVCDJ-CCXZUQQUSA-N None | Legacy Database |
| cas-melting-point | 212-213 °C None | Legacy Database |
| cas-name | Cytarabine None | Legacy Database |
| LogP | -2.32033 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 243.21900000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 243.085520516 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 17 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 8 count | RDKit |
| Hydrogen Bond Donors | 5 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 131.82000000000002 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 52.755900000000025 | RDKit |
