ChemicalBook--->CAS DataBase List--->1191237-80-5

1191237-80-5

1191237-80-5 Structure

1191237-80-5 Structure
IdentificationBack Directory
[Name]

D-Altrononitrile, 2-C-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-anhydro-3,4-O-(1-methylethylidene)-
[CAS]

1191237-80-5
[Synonyms]

GS-5
Remdesivir-015
remdesivir N-2
Remdesivir Impurity 7
Remdesivir Intermediate 2
Remdesivir Intermediate 4
Remdesivir Related Compound 7
Remdesivir No. 5 Intermediate
Remdesivir Acetonide Nitrile Impurity
Remdesivir O-desphosphate acetonide impurity
2-C-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-anhydro-3,4-O-(1-methylethylidene)-
2-C-(4-AMINOPYRROLO[2,1-F][1,2,4]TRIAZIN-7-YL)-2,5-ANHYDRO-3,4-O-(1-METHYLETHYLIDE-D-ALTRONONITRILE
D-ALTRONONITRILE, 2-C-(4-AMINOPYRROLO[2,1-F][1,2,4]TRIAZIN-7-YL)-2,5-ANHYDRO-3,4-O-(1-METHYLETHYLIDE
(3αR,4R,6R,6αR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyltetrahydr
2-C-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-anhydro-3,4-O-(1-methylethylidene)-D-Altrononitrile
D-Altrononitrile, 2-C-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-anhydro-3,4-O-(1-methylethylidene)-
D-Altrononitrile,2-C-(4-aminopyrrolo[2,1-f][1,2,4Chemicalbook]triazin-7-yl)-2,5-anhydro-3,4-O-(1-methylethylidene)-
(4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxole-4-carbonitrile
(3aR,4R,6R,6aR)-4-(4-Aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxole-4-carbonitrile
(3αR,4R,6R,6αR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxole-4-carbonitrile
(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[1,2-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbonitrile
(3Ar,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
[Molecular Formula]

C15H17N5O4
[MDL Number]

MFCD32693253
[MOL File]

1191237-80-5.mol
[Molecular Weight]

331.33
Chemical PropertiesBack Directory
[density ]

1.66±0.1 g/cm3(Predicted)
[storage temp. ]

Storage temp. 2-8°C
[solubility ]

DMSO:55.5(Max Conc. mg/mL);167.51(Max Conc. mM)
Ethanol:5.0(Max Conc. mg/mL);15.09(Max Conc. mM)
PBS (pH 7.2):0.3(Max Conc. mg/mL);0.91(Max Conc. mM)
DMF:12.0(Max Conc. mg/mL);36.22(Max Conc. mM)
[form ]

A solid
[pka]

14.14±0.10(Predicted)
[color ]

Off-white to light yellow
[InChI]

InChI=1/C15H17N5O4/c1-14(2)23-11-9(5-21)22-15(6-16,12(11)24-14)10-4-3-8-13(17)18-7-19-20(8)10/h3-4,7,9,11-12,21H,5H2,1-2H3,(H2,17,18,19)/t9-,11-,12-,15+/s3
[InChIKey]

IJCOKJGMVJGKBB-ULVJVTQWNA-N
[SMILES]

C([C@@]1(C2=CC=C3C(=NC=NN23)N)O[C@H](CO)[C@@]2([H])OC(C)(C)O[C@@]12[H])#N |&1:1,13,16,23,r|
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H302-H315-H319-H335
[Precautionary statements ]

P261-P280-P301+P312-P302+P352-P305+P351+P338
[REACH Registrations]

Active
Hazard InformationBack Directory
[Uses]

Remdesivir N-2 can be used as organic synthesis intermediates and pharmaceutical intermediates, mainly used in the research and development and chemical production of Remdesivir.
[Synthesis]

Synthesis_1191237-80-5
5.62g of compound GS-441524 was dissolved in 30mL of acetone, 11.50mL of 2,2-dimethoxypropane and 1.34mL of sulfuric acid were added, stirred at 45??C for half an hour, cooled to 25??C, and the organic solvent was removed by rotary evaporation. It was extracted with 100 mL of ethyl acetate and 100 mL of saturated sodium bicarbonate aqueous solution, and the extraction was repeated three times. The ethyl acetate layers were combined, dried by adding anhydrous sodium sulfate, and filtered to remove sodium sulfate. The organic solvent was removed by rotary evaporation, and column chromatography was performed (eluent: petroleum ether/ethyl acetate (V/V)=1/2) to obtain 6.20 g of compound 5 (white solid, 97% yield).
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