CAS No.2004-06-0,6-Chloropurine riboside Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	2004-06-0
Name:	6-Chloropurine riboside
Article Data:	41

Formula:	C₁₀H₁₁ClN₄O₄
Molecular Weight:	286.675
Synonyms:	6-Chloropurineribonucleoside;6-chloro-9-(β-D-ribofuranosyl)-9H-purine;(2R,3R,4S,5R)-2-(6-Chloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydro-3,4-furandiol;6-Chloro-9-(β-D-ribofuranosyl)-9H-purine;9H-purine, 6-chloro-9-(β-d-ribofuranosyl)-;
EINECS:	217-904-8
Density:	2.03 g/cm³
Melting Point:	158-162 °C (dec.)(lit.)
Boiling Point:	614.8 °C at 760 mmHg
Flash Point:	325.6 °C
Appearance:	white to light yellow crystal powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	22-24/25-36-26
PSA:	122.75000
LogP:	-1.65270

Synthetic route

: 5987-73-5
2',3',5'-O-triacetyl-6-chloroinosine

: 2004-06-0
6-Chloropurine riboside

Conditions

Conditions	Yield
With ammonia In methanol at -20 - 0℃;	100%
With sodium methylate In methanol	86.4%
	64%

: C30H27ClN4O5

: 2004-06-0
6-Chloropurine riboside

Conditions

Conditions	Yield
With hydrogenchloride In water; acetonitrile at 20℃; for 0.25h; pH=Ca. 1; Inert atmosphere;	93%

: 28708-32-9
1,2,3,5-tetra-O-acetyl-D-ribofuranose

: 87-42-3
6-chloro-7H-purine

: 2004-06-0
6-Chloropurine riboside

Conditions

Conditions	Yield
With trimethylsilyl trifluoromethanesulfonate; 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 60℃; for 2h; Vorbrueggen Nucleoside Synthesis;	91%

: 50-69-1
D-ribose

: 87-42-3
6-chloropurine

A: 6-chloro-9-(β-D-ribopyranosyl)purine

B: 2004-06-0
6-Chloropurine riboside

Conditions

Conditions	Yield
Stage #1: 6-chloropurine With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 20℃; for 0.25h; Inert atmosphere; Stage #2: D-ribose With tributylphosphine; di-isopropyl azodicarboxylate In acetonitrile at 0 - 20℃; for 12 - 16h; Solvent; Reagent/catalyst; Inert atmosphere; stereoselective reaction;	A 76% B 3.4%

...Expand

: 3510-73-4
(2R,3R,4R,5R)-2-((benzoyloxy)methyl)-5-(6-chloro-9H-purin-9-yl)tetrahydrofuran-3,4-diyl dibenzoate

: 2004-06-0
6-Chloropurine riboside

Conditions

Conditions	Yield
With ammonia In methanol at 20℃;	36%
With ammonia

: Trifluoro-acetic acid (2R,3R,4R,5R)-2-(6-chloro-purin-9-yl)-4-(2,2,2-trifluoro-acetoxy)-5-(2,2,2-trifluoro-acetoxymethyl)-tetrahydro-furan-3-yl ester

: 2004-06-0
6-Chloropurine riboside

Conditions

Conditions	Yield
In methanol for 16h; Heating; Yield given;
In methanol for 22h; Reflux;	0.14 g

: 105499-44-3
2,3,5-tri-O-acetyl-α-D-ribofuranosyl chloride

6-chloro-purin-9-ylmercury(1+) chloride: 6-chloro-purin-9-ylmercury(1+) chloride

: 2004-06-0
6-Chloropurine riboside

Conditions

Conditions	Yield
With xylene und Behandeln des Reaktionsprodukts mit methanol.NH3;

9-β-D-ribofuranosyl-1,9-dihydro-purine-6-thione: 9-β-D-ribofuranosyl-1,9-dihydro-purine-6-thione

: 2004-06-0
6-Chloropurine riboside

Conditions

Conditions	Yield
With hydrogenchloride; chlorine

: 58-63-9
Inosine

: 2004-06-0
6-Chloropurine riboside

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 100 percent / pyridine 2: 96 percent / SOCl2 / dimethylformamide; CHCl3 3: 51 percent / NaOMe / methanol View Scheme
Multi-step reaction with 3 steps 1: CH2Cl2 / 16 h / Ambient temperature 2: SOCl2 / CH2Cl2; dimethylformamide / 16 h / Heating 3: methanol / 16 h / Heating View Scheme
Multi-step reaction with 3 steps 1.1: pyridine / methanol / 4 h 2.1: dmap; trichlorophosphate / 0.12 h / 20 °C / Inert atmosphere 2.2: 0.22 h / Reflux 3.1: ammonia / methanol / 19 h / 0 - 20 °C View Scheme
Multi-step reaction with 3 steps 1: dichloromethane / 17 h / 20 °C 2: thionyl chloride / dichloromethane; N,N-dimethyl-formamide / 15 h / Reflux 3: methanol / 22 h / Reflux View Scheme
Multi-step reaction with 2 steps 1: triethylamine / acetonitrile / 6 h / 0 °C / Reflux 2: ammonia / methanol View Scheme

: 3181-38-2
2',3',5'-tri-O-acetylinosine

: 2004-06-0
6-Chloropurine riboside

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 96 percent / SOCl2 / dimethylformamide; CHCl3 2: 51 percent / NaOMe / methanol View Scheme
Multi-step reaction with 2 steps 1: 90 percent / chloromethylenedimethyliminium chloride / CHCl3 / 3 h / Heating 2: methanolic NH3 / 16 h / 4 °C View Scheme
Multi-step reaction with 2 steps 1: SOCl2 / dimethylformamide; CHCl3 / 5 h / Heating 2: Na / methanol / 2 h View Scheme
Multi-step reaction with 2 steps 1.1: dmap; trichlorophosphate / 0.12 h / 20 °C / Inert atmosphere 1.2: 0.22 h / Reflux 2.1: ammonia / methanol / 19 h / 0 - 20 °C View Scheme
Multi-step reaction with 2 steps 1: thionyl chloride / chloroform; N,N-dimethyl-formamide / 16 h / 0 °C / Reflux 2: ammonia / methanol View Scheme

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Consensus Reports

6-CHLOROPURINE Riboside is reported in EPA TSCA Inventory.

Specification

The 6-Chloropurine Riboside, with the CAS registry number 2004-06-0 and EINECS registry number 217-904-8, has the systematic name of 6-chloro-9-(β-D-ribofuranosyl)-9H-purine. It is a kind of white to light yellow crystal powder, and belongs to the following product categories: Chiral; Biochemistry; Nucleosides and their analogs; Nucleosides, Nucleotides & Related Reagents. The molecular formula of the chemical is C₁₀H₁₁ClN₄O₄. It is always used in biochemical research. What's more, it should be stored at 2-8°C.

The physical properties of 6-Chloropurine Riboside are as followings: (1)ACD/LogP: -0.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.56; (4)ACD/LogD (pH 7.4): -0.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11.78; (8)ACD/KOC (pH 7.4): 11.78; (9)#H bond acceptors: 8; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 80.52 Å²; (13)Index of Refraction: 1.846; (14)Molar Refractivity: 62.64 cm³; (15)Molar Volume: 140.6 cm³; (16)Polarizability: 24.83×10^-24cm³; (17)Surface Tension: 90.9 dyne/cm; (18)Density: 2.03 g/cm³; (19)Flash Point: 325.6 °C; (20)Enthalpy of Vaporization: 95.91 kJ/mol; (21)Boiling Point: 614.8 °C at 760 mmHg; (22)Vapour Pressure: 5.65E-16 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Do not breathe dust and avoid contacting with skin and eyes; Wear suitable clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc3ncnc1c3ncn1[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)CO
(2)InChI: InChI=1/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10-/m1/s1
(3)InChIKey: XHRJGHCQQPETRH-KQYNXXCUBM

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD10	unreported	550mg/kg (550mg/kg)		Progress in Medical Chemistry. Vol. 7, Pg. 69, 1970.
rat	LD50	intraperitoneal	> 800mg/kg (800mg/kg)		Advances in Teratology. Vol. 3, Pg. 181, 1968.