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Cytarabine

CAS: 147-94-4 | C9H13N3O5

2D Structure

3D Structure

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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.

External Resources

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

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