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Ancitabine Hydrochloride
CAS: 10212-25-6 | C9H12ClN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10212-25-6
Molecular Formula:
C9H12ClN3O4
Molecular Mass:
261.66 g/mol
Names and Synonyms:
Ancitabine Hydrochloride
6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidine-2-methanol, 2,3,3a,9a-tetrahydro-3-hydroxy-6-imino-, hydrochloride (1:1), (2R,3R,3aS,9aR)-
6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidine-2-methanol, 2,3,3a,9a-tetrahydro-3-hydroxy-6-imino-, monohydrochloride, stereoisomer
6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidine-2-methanol, 2,3,3a,9a-tetrahydro-3-hydroxy-6-imino-, monohydrochloride, [2R-(2α,3β,3aβ,9aβ)]-
6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidine-2-methanol, 2,3,3a,9a-tetrahydro-3-hydroxy-6-imino-, hydrochloride
6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidine-2-methanol, 2,3,3a,9a-tetrahydro-3-hydroxy-6-imino-, monohydrochloride, (2R,3R,3aS,9aR)-
2,2′-O-Cyclocytidine hydrochloride
O2,O2′-Anhydro-1-β-arabinofuranosylcytosine hydrochloride
O2,O2′-Anhydro-1-β-D-arabinofuranosylcytosine monohydrochloride
Cyclo-CMP hydrochloride
Cyclocytidine hydrochloride
2,2′-Anhydroarabinosylcytosine hydrochloride
2,2′-Anhydrocytidine hydrochloride
2,2′-Cyclocytidine hydrochloride
2,2′-Anhydro-1-β-D-arabinofuranosylcytosine monohydrochloride
NSC 145668
2,2′-Anhydroaracytidine hydrochloride
2,2′-Anhydro-1-β-D-arabinofuranosylcytosine hydrochloride
Ancitabine hydrochloride
OCTD hydrochloride
Identifiers:
SMILES:
Cl.N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12
InChI:
InChI=1S/C9H11N3O4.ClH/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8;/h1-2,4,6-8,10,13-14H,3H2;1H/t4-,6-,7+,8-;/m1./s1
Key Properties
Melting Point
248-250 °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 | 261.66 g/mol | CAS Common Chemistry |
| 261.66499999999996 g/mol | RDKit | |
| 261.051633544 g/mol | RDKit | |
| Canonical SMILES | Cl.N=C1N=C2OC3C(O)C(OC3N2C=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H11N3O4.ClH/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8;/h1-2,4,6-8,10,13-14H,3H2;1H/t4-,6-,7+,8-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KZOWNALBTMILAP-JBMRGDGGSA-N | CAS Common Chemistry |
| Melting Point | 248-250 °C | CAS Common Chemistry |
| Name | Ancitabine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 100.59000000000002 Ų | RDKit |
| LogP | -1.2040300000000004 | RDKit |
| Molar Refractivity | 56.74830000000002 | RDKit |
