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Molecule
Ancitabine Hydrochloride
CAS: 10212-25-6 · C9H12ClN3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10212-25-6
- Molecular Formula
- C9H12ClN3O4
- Molecular Mass
- 261.66 g/mol
Identifiers
CAS Registry Number
10212-25-6
SMILES
Cl.N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12
InChI Key
KZOWNALBTMILAP-JBMRGDGGSA-N
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
Names and Synonyms
- Ancitabine Hydrochloride Common Name
- 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)- Synonym
- 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidine-2-methanol, 2,3,3a,9a-tetrahydro-3-hydroxy-6-imino-, monohydrochloride, stereoisomer Synonym
- 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)]- Synonym
- 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidine-2-methanol, 2,3,3a,9a-tetrahydro-3-hydroxy-6-imino-, hydrochloride Synonym
- 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)- Synonym
- 2,2′-O-Cyclocytidine hydrochloride Synonym
- O2,O2′-Anhydro-1-β-arabinofuranosylcytosine hydrochloride Synonym
- O2,O2′-Anhydro-1-β-D-arabinofuranosylcytosine monohydrochloride Synonym
- Cyclo-CMP hydrochloride Synonym
- Cyclocytidine hydrochloride Synonym
- 2,2′-Anhydroarabinosylcytosine hydrochloride Synonym
- 2,2′-Anhydrocytidine hydrochloride Synonym
- 2,2′-Cyclocytidine hydrochloride Synonym
- 2,2′-Anhydro-1-β-D-arabinofuranosylcytosine monohydrochloride Synonym
- NSC 145668 Synonym
- 2,2′-Anhydroaracytidine hydrochloride Synonym
- 2,2′-Anhydro-1-β-D-arabinofuranosylcytosine hydrochloride Synonym
- Ancitabine hydrochloride Synonym
- OCTD hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.66 g/mol | CAS Common Chemistry |
| 261.66499999999996 g/mol | RDKit | |
| 261.665 g/mol | RDKit | |
| 261.662 g/mol | chempirical lib | |
| 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 |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 100.59000000000002 Ų | RDKit |
| 100.59 Ų | RDKit | |
| 95.28 Ų | chempirical lib | |
| LogP | -1.2040300000000004 | RDKit |
| -1.204 | RDKit | |
| Molar Refractivity | 56.74830000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 261.051633544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 261.66 g/mol. Edit any field — others recompute live.
