Name: 9-(2-Deoxy-2-fluoroarabinofuranosyl)guanine
SKU: 103884-98-6

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Basic Information

Molecular Structure:
CAS No.:	103884-98-6
Name:	9-(2-Deoxy-2-fluoroarabinofuranosyl)guanine
Article Data:	12

Formula:	C₁₀H₁₂FN₅O₄
Molecular Weight:	285.235
Synonyms:	2-amino-9-(2-deoxy-2-fluoro-D-arabinofuranosyl)-3,9-dihydro-6H-purin-6-one;6H-purin-6-one, 2-amino-9-(2-deoxy-2-fluoro-D-arabinofuranosyl)-1,9-dihydro-;9-(2-deoxy-2-fluoroarabinofuranosyl)guanine;9-(2-Deoxy-2-fluoro-β-D-arabinofuranosyl)guanine;
Density:	2.17 g/cm³
Melting Point:	275-279 °C
Boiling Point:	726.1 °C at 760 mmHg
Flash Point:	392.9 °C
PSA:	139.28000
LogP:	-1.12830

Synthetic route

: 103884-97-5
9-(2’-deoxy-2’-fluoro-β-D-arabinofuranos-1’-yl)-2-amino-6-aminopurine

: 103884-98-6
9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-guanine

Conditions

Conditions	Yield
With hydrogenchloride; Tris buffer; adenosine deaminase In water at 20℃; for 1.5h; pH=7.0; Acidic aqueous solution; Enzymatic reaction;	100%
With adenosine deaminase type II at 20℃; for 16h;	100%
With potassium dihydrogenphosphate; water; calf intestine adenosine deaminase at 40℃; for 2h; pH=7;	87%

: 3',5'-Di-O-trityl-F-ara-G

: 103884-98-6
9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-guanine

Conditions

Conditions	Yield
With trifluoroacetic acid In chloroform for 3h; Ambient temperature;	91%

: 144924-88-9
9-(2'-deoxy-2'-fluoro-β-D-arabinofuranos-1'-yl)-2-amino-6-chloropurine

: 103884-98-6
9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-guanine

Conditions

Conditions	Yield
With adenosine deaminase from calf intestinal mucosa In aq. phosphate buffer at 25℃; for 19h; pH=7.4; Enzymatic reaction;	87%

: 118373-61-8
2-amino-6-chloro-9-(3',5'-di-O-benzoyl-2'-deoxy-2'-fluoro-β-D-arabinofuranosyl)-9H-purine

: 103884-98-6
9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-guanine

Conditions

Conditions	Yield
With sodium methylate; 2-hydroxyethanethiol In methanol for 5h; Reflux;	72%
With sodium hydroxide In 1,4-dioxane at 100℃; for 1h;	20%
With sodium hydroxide In water
Multi-step reaction with 2 steps 1: ammonia / methanol / 15 h / 20 °C 2: adenosine deaminase from calf intestinal mucosa / aq. phosphate buffer / 19 h / 25 °C / pH 7.4 / Enzymatic reaction View Scheme

: 134222-04-1
N2-acetyl-9-(3,5-di-O-benzoyl-2-deoxy-2-fluoro-β-D-arabinofuranosyl)guanine

: 103884-98-6
9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-guanine

Conditions

Conditions	Yield
With ammonia In methanol at 20℃; for 48h;	70%

: 109303-94-8
9-(3-O-acetyl-5-O-benzoyl-2-deoxy-2-fluoro-β-D-arabinofuranosyl)-2-acetamido-6-chloropurine

: 103884-98-6
9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-guanine

Conditions

Conditions	Yield
With sodium methylate; 2-hydroxyethanethiol In methanol for 3h; Heating;	67%

: C24H18ClFN4O6

: 103884-98-6
9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-guanine

Conditions

Conditions	Yield
With ammonia In methanol at 150℃; for 6h;	67%

: 97614-44-3
2-deoxy-2-fluoro-3,5-di-O-benzoyl-α-D-arabinofuranosyl bromide

: 103884-98-6
9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-guanine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 52 percent / CCl4 / 72 h / 77 °C 2: 67 percent / ammonia / methanol / 6 h / 150 °C View Scheme
Multi-step reaction with 2 steps 1: 27 percent 2: sodium hydroxide / H2O View Scheme
Multi-step reaction with 3 steps 1: 1.) Hg(CN)2 / 1.) C6H6, reflux, 30 min, 2.) reflux, 3.4 h 2: 1 M Bu4NF / CH2Cl2; tetrahydrofuran / 0.25 h 3: 20 percent / 0.5 N aq. NaOH / dioxane / 1 h / 100 °C View Scheme

: 2-chloro-6,9-bis(trimethylsilyl)-9H-purine

: 103884-98-6
9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-guanine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 52 percent / CCl4 / 72 h / 77 °C 2: 67 percent / ammonia / methanol / 6 h / 150 °C View Scheme

: 97614-43-2
1,3,5-tri-O-benzoyl-2-deoxy-2-fluoro-α-D-arabinofuranose

: 103884-98-6
9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-guanine

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1.1: 35 percent / TMSOTf / acetonitrile / 0.33 h / Heating 2.1: LiN3 / ethanol / 2 h / Heating 2.2: benzoyl chloride / pyridine / 18 h / 20 °C 3.1: SnCl2 / CH2Cl2; methanol 4.1: 0.47 g / NH3 / methanol / 24 h / 20 °C 5.1: 0.45 g / adenosine deaminase E.C. 3.5.4.4 a / H2O / 20 °C View Scheme
Multi-step reaction with 3 steps 1.1: zinc dibromide; trimethylsilyl bromide / dichloromethane / 20.17 h / 0 - 20 °C / Inert atmosphere 2.1: potassium tert-butylate / 1,2-dimethoxyethane / 0.67 h / 20 °C 2.2: 18 h / 20 °C / Inert atmosphere 3.1: 2-hydroxyethanethiol; sodium methylate / methanol / 5 h / Reflux View Scheme
Multi-step reaction with 4 steps 1.1: zinc dibromide; trimethylsilyl bromide / dichloromethane / 20.17 h / 0 - 20 °C / Inert atmosphere 2.1: potassium tert-butylate / 1,2-dimethoxyethane / 0.67 h / 20 °C 2.2: 18 h / 20 °C / Inert atmosphere 3.1: acetic anhydride; acetic acid / 2.5 h / 120 - 125 °C 4.1: ammonia / methanol / 48 h / 20 °C View Scheme
Multi-step reaction with 4 steps 1.1: zinc dibromide; trimethylsilyl bromide / dichloromethane / 20.17 h / 0 - 20 °C / Inert atmosphere 2.1: potassium tert-butylate / 1,2-dimethoxyethane / 0.67 h / 20 °C 2.2: 18 h / 20 °C / Inert atmosphere 3.1: ammonia / methanol / 15 h / 20 °C 4.1: adenosine deaminase from calf intestinal mucosa / aq. phosphate buffer / 19 h / 25 °C / pH 7.4 / Enzymatic reaction View Scheme

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Specification

The 9-(2-Deoxy-2-fluoroarabinofuranosyl)guanine, with the cas registry number 103884-98-6, has the systematic name and IUPAC name of 2-amino-9-(2-deoxy-2-fluoro-D-arabinofuranosyl)-3,9-dihydro-6H-purin-6-one. And the molecular formula of the chemical is C₁₀H₁₂FN₅O₄.

The characteristics of this chemical are as followings: (1)ACD/LogP: -0.53; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -0.53; (4)ACD/LogD (pH 7.4): -0.53; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.23; (8)ACD/KOC (pH 7.4): 12.26; (9)#H bond acceptors: 9; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 81.42 Å²; (13)Index of Refraction: 1.876; (14)Molar Refractivity: 59.82 cm³; (15)Molar Volume: 131 cm³; (16)Polarizability: 23.71×10^-24cm³; (17)Surface Tension: 98.5 dyne/cm; (18)Density: 2.17 g/cm³; (19)Flash Point: 392.9 °C; (20)Enthalpy of Vaporization: 111.3 kJ/mol; (21)Boiling Point: 726.1 °C at 760 mmHg; (22)Vapour Pressure: 3.94E-22 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C3/N=C(/N)Nc1c3ncn1C2O[C@@H]([C@@H](O)[C@@H]2F)CO
(2)InChI: InChI=1/C10H12FN5O4/c11-4-6(18)3(1-17)20-9(4)16-2-13-5-7(16)14-10(12)15-8(5)19/h2-4,6,9,17-18H,1H2,(H3,12,14,15,19)/t3-,4+,6-,9?/m1/s1
(3)InChIKey: UXUZARPLRQRNNX-VPRFCXCPBI