Methyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxylate

Base Information

• Chemical Name: Methyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxylate
• CAS No.: 594860-43-2
• Molecular Formula: C₁₂H₁₇N₃O₆
• Molecular Weight: 299.283
• DSSTox Substance ID: DTXSID40478648
• Mol file: 594860-43-2.mol

Synonyms:594860-43-2;Methyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxylate;1-[2,3-O-Isopropylidene-|A-D-ribofuranosyl]-1,2,4-triazole-3-carboxylic Acid Methyl Ester;SCHEMBL6554011;DTXSID40478648

Chemical Property of Methyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxylate

Chemical Property:

• PSA: 104.93000
• LogP: -0.52550
• Solubility.: Methanol
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 299.11173527
• Heavy Atom Count: 21
• Complexity: 420

Purity/Quality:

97% ^*data from raw suppliers

1-[2,3-O-Isopropylidene-β-D-ribofuranosyl]-1,2,4-triazole-3-carboxylicAcidMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(OC2C(OC(C2O1)N3C=NC(=N3)C(=O)OC)CO)C
• Isomeric SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC(=N3)C(=O)OC)CO)C
• Uses: Protected Ribavirin impurity.

Technology Process of Methyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxylate

There total 2 articles about Methyl 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxylate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

2,2-dimethoxy-propane (77-76-9) + methyl 1-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxylate (38934-69-9) → methyl 1-(2,3-O-isopropylidene-β-D-ribofuranosyl)-1,2,4-triazole-3-carboxylate (594860-43-2)

Guidance literature:

With perchloric acid; In acetone; at 0 - 20 ℃;

DOI:10.1081/NCN-120027838

Reference yield:

1-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxylic acid methyl ester (57198-04-6,39925-10-5) → methyl 1-(2,3-O-isopropylidene-β-D-ribofuranosyl)-1,2,4-triazole-3-carboxylate (594860-43-2)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium methoxide / methanol / 6 h / 20 °C

2: 980 mg / aq. perchloric acid / acetone / 0 - 20 °C

With perchloric acid; sodium methylate; In methanol; acetone;

DOI:10.1081/NCN-120027838

upstream raw materials:

2,2-dimethoxy-propane

methyl 1-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxylate

1-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxylic acid methyl ester

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