Name: 1-[(2R,3S,4R,5R)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
SKU: 69123-98-4

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Basic Information

Molecular Structure:
CAS No.:	69123-98-4
Name:	1-[(2R,3S,4R,5R)-3-Fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
Article Data:	10

Formula:	C₉H₁₀FIN₂O₅
Molecular Weight:	372.092
Synonyms:	1-(2-Deoxy-2-fluoro-b-D-arabinofuranosyl)-5-iodouracil;1-(2'-Deoxy-2'-fluoro-b-D-arabinofuranosyl)-5-iodouracil;5-Iodo-2'-fluoroarauracil;FIAU;Fialuridine;Fluoroiodoarauracil;NSC 678514;
EINECS:	1312995-182-4
Density:	2.18 g/cm³
Melting Point:	216-217°C
Appearance:	Colourless crystals
Safety:	24/25
PSA:	104.55000
LogP:	-1.27010

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Specification

The Fialuridine with cas registry number of 69123-98-4, belongs to the following product categories: (1)Anti-virals; (2)Bases & Related Reagents; (3)Intermediates & Fine Chemicals; (4)Nucleotides; (5)Pharmaceuticals. It has the systematic name of 1-(2-deoxy-2-fluoro-beta-D-arabinofuranosyl)-5-iodopyrimidine-2,4(1H,3H)-dione.

Physical properties about this chemical are: (1)ACD/LogP: -0.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.33; (4)ACD/LogD (pH 7.4): -0.83; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 15.47; (8)ACD/KOC (pH 7.4): 4.98; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 68.31 Å²; (13)Index of Refraction: 1.685; (14)Molar Refractivity: 64.84 cm³; (15)Molar Volume: 170.5 cm³; (16)Polarizability: 25.7×10^-24cm³; (17)Surface Tension: 80.7 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: IC=1C(=O)NC(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](O)[C@@H]2F)CO;
(2)InChI: InChI=1/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5+,6-,8-/m1/s1;
(3)InChIKey: IPVFGAYTKQKGBM-BYPJNBLXBW;
(4)Std. InChI: InChI=1S/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5+,6-,8-/m1/s1;
(5)Std. InChIKey: IPVFGAYTKQKGBM-BYPJNBLXSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
human	TDLo	oral	9100ug/kg/13W (9.1mg/kg)	LIVER: "JAUNDICE, OTHER OR UNCLASSIFIED" LIVER: LIVER FUNCTION TESTS IMPAIRED	New England Journal of Medicine. Vol. 333, Pg. 1099, 1995.