Ibacitabine
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Ibacitabine
structure -
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CAS No:
611-53-0
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Formula:
C9H12IN3O4
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Chemical Name:
Ibacitabine
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Synonyms:
Cytidine,2′-deoxy-5-iodo-;2′-Deoxy-5-iodocytidine;5-Iodo-2′-deoxycytidine;5-Iododeoxycytidine;Ibacitabine;NSC 527083;1938058-25-3
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CAS No:
Description
White crystals or powder
Ibacitabine is a pyrimidine 2'-deoxyribonucleoside.|Ibacitabine is an iodinated analog of deoxycytidine used topically in the treatment of herpes labialis.
Ibacitabine Basic Attributes
353.11
353.11
210-269-8
3EK8532DZV
DTXSID50209985
C83771
D - Dermatologicals
2934999090
Characteristics
108
-0.7
White Powder
2.4±0.1 g/cm3
185-188 °C
522.1°C at 760 mmHg
269.6±32.9 °C
1.815
Slightly soluble in water.
Store at 0°C
Safety Information
NONH for all modes of transport
3
22-63-42/43-36/37/38
23-26-36/37/39-24/25
Xn,T
P264, P270, P301+P312, P330, P501
H302
|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 40 companies from 1 notifications to the ECHA C&L Inventory.
Drug Information
Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly. (See all compounds classified as Antiviral Agents.)
2'-deoxy-5-iodocytidine
Ibacitabine Use and Manufacturing
dC 1 In a flame dried round bottom flask 10.0 g dC (44.0 mmol, 1.0 eq), 7.70 g iodine (26.4 mmol, 0.6 eq) and 1 1.4 g mCPBA (70 percent, 46.2 mmol, 1 .05 eq) were dissolved in 120 mL DMF. The reaction mixture was stirred 2 h at room temperature and subsequently evaporated to dryness, (small amounts of DMF are tolerable during subsequent column chromatography) Purification by column chromatography (DCM/MeOH/H5-(Iodo)deoxycytidine (1) A rotor was added to a 25 mL round-bottom flask, and then 0.4 g deoxycytidine was dissolved in 30 mL methanol, and stirred for a few minutes.
Computed Properties
Molecular Weight:353.11
XLogP3:-0.7
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:352.98725
Monoisotopic Mass:352.98725
Topological Polar Surface Area:108
Heavy Atom Count:17
Complexity:398
Defined Atom Stereocenter Count:3
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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