Name: 4-Amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
SKU: 69123-90-6

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Basic Information

Molecular Structure:
CAS No.:	69123-90-6
Name:	4-Amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
Article Data:	5

Formula:	C₉H₁₁FIN₃O₄
Molecular Weight:	371.107
Synonyms:	1-(2-Deoxy-2-fluoro-b-D-arabinofuranosyl)-5-iodocytosine;1-b-D-2'-Fluoroarabino-5-iodocytosine;2'-Fluoro-5-iodo-1-b-D-arabinofuranosylcytosine;FIAC;FOAC;Fiacitabine;NSC 382097;
Density:	2.44 g/cm³
Boiling Point:	524.6 °C at 760 mmHg
Flash Point:	271.1 °C
PSA:	110.60000
LogP:	-0.40000

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Specification

The Fiacitabine is an organic compound with the formula C₉H₁₁FIN₃O₄. The IUPAC name of this chemical is 4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one. With the CAS registry number 69123-90-6, it is also named as 1-(2-Deoxy-2-fluoro-b-D-arabinofuranosyl)-5-iodocytosine. The product's classification codes are Anti-Infective Agents; Antineoplastic agents; Antiviral; Antiviral agents; Drug / Therapeutic Agent; Mutation data.

Physical properties about Fiacitabine are: (1)ACD/LogP: -0.27; (2)ACD/LogD (pH 5.5): -0.27; (3)ACD/LogD (pH 7.4): -0.27; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 17.01; (7)ACD/KOC (pH 7.4): 17.01; (8)#H bond acceptors: 7; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 63.6 Å²; (12)Index of Refraction: 1.791; (13)Molar Refractivity: 64.31 cm³; (14)Molar Volume: 151.6 cm³; (15)Polarizability: 25.49×10^-24cm³; (16)Surface Tension: 79.1 dyne/cm; (17)Density: 2.44 g/cm³; (18)Flash Point: 271.1 °C; (19)Enthalpy of Vaporization: 91.88 kJ/mol; (20)Boiling Point: 524.6 °C at 760 mmHg; (21)Vapour Pressure: 3.37E-13 mmHg at 25°C.

Uses of Fiacitabine: it can be used to produce 4-amino-1-(2-fluoro-b-D-2-deoxy-arabinofuranosyl)-1H-pyrimidin-2-one. It will need reagent H₂, conc. aq. NH₄OH, catalyst 10 percent Pd/C and solvent ethanol with reaction time of 2 hours. The yield is about 81%.

You can still convert the following datas into molecular structure:
(1)SMILES: IC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](O)[C@@H]2F)CO)\N
(2)InChI: InChI=1/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1
(3)InChIKey: GIMSJJHKKXRFGV-BYPJNBLXBA
(4)Std. InChI: InChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1
(5)Std. InChIKey: GIMSJJHKKXRFGV-BYPJNBLXSA-N