4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.0^{2,6}]dodeca-8,11-dien-5-ol hydrochloride

• ChemBase ID: 102382
• Molecular Formular: C9H12ClN3O4
• Molecular Mass: 261.66228
• Monoisotopic Mass: 261.05163356
• SMILES: Cl.OCC1OC2C(Oc3nc(=N)ccn23)C1O
• Canonical SMILES: OCC1OC2C(C1O)Oc1n2ccc(=N)n1.Cl
• 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
• InChIKey: KZOWNALBTMILAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.0^{2,6}]dodeca-8,11-dien-5-ol hydrochloride
• IUPAC Traditional name: ancitabine hydrochloride
• Synonyms: 2,2'-Anhydro-(1-β-D-arabinofuranosyl)cytosine hydrochloride; Ancitabine hydrochloride; CYCLOCYTIDINE HYDROCHLORIDE

Database IDs

• CAS Number: 10212-25-6
• EC Number: 233-515-6
• PubChem SID: 162089937
• PubChem CID: 16757841

CALCULATED PROPERTIES

• Acid pKa: 12.978742
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.2794793
• LogD (pH = 7.4): -1.189257
• Log P: -1.1879754
• Molar Refractivity: 62.4472 cm^3
• Polarizability: 20.28107 Å^3
• Polar Surface Area: 98.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C
• RTECS: LV2615000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02101428

Hydrochloride
Crystalline