CAS No.15811-32-2,2-Fluoro-2',3',5'-triacetoxyadenosine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	15811-32-2
Name:	2-Fluoro-2',3',5'-triacetoxyadenosine
Article Data:	7

Formula:	C₁₆H₁₈FN₅O₇
Molecular Weight:	411.347
Synonyms:	2-Fluoro-2',3',5'-trioxo-acetyl Adenosine;2-Fluoro-2`,3`,5`-tri-o-acetyladenosine;[3,4-Diacetyloxy-5-(6-amino-2-fluoro-purin-9-yl)oxolan-2-yl]methyl acetate;
EINECS:	605-130-7
Density:	1.684 g/cm³
Melting Point:	194-197 ºC
Boiling Point:	635.4 ºC at 760 mmHg
Flash Point:	338.1 ºC
PSA:	157.75000
LogP:	0.45270

Synthetic route

: 15811-33-3
9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-2,6-difluoropurine

: 15811-32-2
2-fluoro-6-amino-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)purine

Conditions

Conditions	Yield
In 1,2-dimethoxyethane for 0.25h; Ambient temperature;	85%

: 1028367-89-6
2-fluoro-6-azido-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)purine

: 15811-32-2
2-fluoro-6-amino-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)purine

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrogen; trifluoroacetic acid In ethyl acetate	80.7%

: 52921-40-1
2,6-diamino-9-(2',3',5'-tri-O-acetyl-β-D-ribofuranosyl)purine

: 15811-32-2
2-fluoro-6-amino-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)purine

Conditions

Conditions	Yield
With tert.-butylnitrite; hydrogen fluoride In pyridine at -30 - -20℃; for 0.166667h;	48%

: 3633-28-1
9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-2-amino-6-fluoropurine

: 15811-32-2
2-fluoro-6-amino-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)purine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 66 percent / HF (60percent), tert-butyl nitrite (TBN) / pyridine / 0.02 h / -30 °C 2: 85 percent / 1,2-dimethoxy-ethane / 0.25 h / Ambient temperature View Scheme

: 15811-32-2
2-fluoro-6-amino-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)purine

: 146-78-1
2-fluoroadenosine

Conditions

Conditions	Yield
With methanol; ammonia	91.6%
With ammonia In ethanol at 20℃; Solvent;

: 110-82-7
cyclohexane

: 15811-32-2
2-fluoro-6-amino-9-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)purine

: 1403611-82-4
(2R,3R,4R,5R)-2-(acetoxymethyl)-5-(6-amino-8-cyclohexyl-2-fluoro-9H-purin-9-yl)tetrahydrofuran-3,4-diyl diacetate

Conditions

Conditions	Yield
With di-tert-butyl peroxide In neat (no solvent) at 140℃; for 24h; Sealed tube; regioselective reaction;	58%

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Specification

The 2-Fluoro-2',3',5'-trioxo-acetyl adenosine, with the CAS registry number 15811-32-2, is also known as [3,4-Diacetyloxy-5-(6-amino-2-fluoro-9H-purin-9-yl)-tetrahydrofuran-2-yl]methyl ethanoate. This chemical's molecular formula is C₁₆H₁₈FN₅O₇ and molecular weight is 411.34. What's more, both its IUPAC name and systematic name are the same which is called 2-Fluoro-9-(2,3,5-tri-O-acetylpentofuranosyl)-9H-purin-6-amine.

Physical properties about 2-Fluoro-2',3',5'-trioxo-acetyl adenosine are: (1)ACD/LogP: 1.61; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.61; (4)ACD/LogD (pH 7.4): 1.61; (5)ACD/BCF (pH 5.5): 9.91; (6)ACD/BCF (pH 7.4): 9.91; (7)ACD/KOC (pH 5.5): 179.72; (8)ACD/KOC (pH 7.4): 179.78; (9)#H bond acceptors: 12; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 134.97 Å²; (13)Index of Refraction: 1.668; (14)Molar Refractivity: 91.09 cm³; (15)Molar Volume: 244.2 cm³; (16)Surface Tension: 59.8 dyne/cm; (17)Density: 1.68 g/cm³; (18)Flash Point: 338.1 °C; (19)Enthalpy of Vaporization: 93.9 kJ/mol; (20)Boiling Point: 635.4 °C at 760 mmHg; (21)Vapour Pressure: 4.77E-16 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc1nc(c2ncn(c2n1)C3OC(C(OC(=O)C)C3OC(=O)C)COC(=O)C)N
(2) InChI: InChI=1S/C16H18FN5O7/c1-6(23)26-4-9-11(27-7(2)24)12(28-8(3)25)15(29-9)22-5-19-10-13(18)20-16(17)21-14(10)22/h5,9,11-12,15H,4H2,1-3H3,(H2,18,20,21)
(3) InChIKey: LDICZLRLPNWOIS-UHFFFAOYSA-N