N-(1-((6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetraisopropyl-9-methyltetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)benzamide

Base Information

• Chemical Name: N-(1-((6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetraisopropyl-9-methyltetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)benzamide
• CAS No.: 817204-34-5
• Molecular Formula: C29H45N3O7Si2
• Molecular Weight: 603.863
• DSSTox Substance ID: DTXSID401101306
• Mol file: 817204-34-5.mol

Synonyms:817204-34-5;N-(1-((6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetraisopropyl-9-methyltetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)benzamide;Benzamide, N-[1,2-dihydro-1-[2-C-methyl-3,5-O-[1,1,3,3-tetrakis(1-methylethyl)-1,3-disiloxanediyl]-beta-D-arabinofuranosyl]-2-oxo-4-pyrimidinyl]-;DTXSID401101306;CS-M2326;AKOS037748862;CS-14712;C12687;N-[1,2-Dihydro-1-[2-C-methyl-3,5-O-[1,1,3,3-tetrakis(1-methylethyl)-1,3-disiloxanediyl]-beta-D-arabinofuranosyl]-2-oxo-4-pyrimidinyl]benzamide;N-[1-[(6aR,8R,9S,9aR)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]benzamide

Chemical Property of N-(1-((6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetraisopropyl-9-methyltetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)benzamide

Chemical Property:

• PKA: 8?+-.0.20(Predicted)
• PSA: 121.14000
• Density: 1.21±0.1 g/cm3(Predicted)
• LogP: 5.17340
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 603.27960385
• Heavy Atom Count: 41
• Complexity: 1030

Purity/Quality:

97% ^*data from raw suppliers

Benzamide,N-[1,2-dihydro-1-[2-C-methyl-3,5-O-[1,1,3,3-tetrakis(1-methylethyl)-1,3-disiloxanediyl]-β-D-arabinofuranosyl]-2-oxo-4-pyrimidinyl]- ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)[Si]1(OCC2C(C(C(O2)N3C=CC(=NC3=O)NC(=O)C4=CC=CC=C4)(C)O)O[Si](O1)(C(C)C)C(C)C)C(C)C
• Isomeric SMILES: CC(C)[Si]1(OC[C@@H]2[C@H]([C@]([C@@H](O2)N3C=CC(=NC3=O)NC(=O)C4=CC=CC=C4)(C)O)O[Si](O1)(C(C)C)C(C)C)C(C)C

Technology Process of N-(1-((6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetraisopropyl-9-methyltetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)benzamide

There total 6 articles about N-(1-((6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetraisopropyl-9-methyltetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)benzamide 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:

methyllithium (917-54-4) + N-[2-Oxo-1-((2R,3aR,9aR)-5,5,7,7-tetraisopropyl-3-oxo-tetrahydro-1,4,6,8-tetraoxa-5,7-disila-cyclopentacycloocten-2-yl)-1,2-dihydro-pyrimidin-4-yl]-benzamide (119411-03-9) → N4-benzoyl-1-[2-C-methyl-3,5-O-(tetraisopropyldisiloxane-1,3-diyl)-β-D-arabinofuranosyl]cytosine (817204-34-5)

Guidance literature:

In diethyl ether; at -78 ℃; for 2h;

DOI:10.1021/jm0502788

Reference yield:

N-[2-Oxo-1-((2R,3aR,9aR)-5,5,7,7-tetraisopropyl-3-oxo-tetrahydro-1,4,6,8-tetraoxa-5,7-disila-cyclopentacycloocten-2-yl)-1,2-dihydro-pyrimidin-4-yl]-benzamide (119411-03-9) + methyl iodide (74-88-4) → N4-benzoyl-1-[2-C-methyl-3,5-O-(tetraisopropyldisiloxane-1,3-diyl)-β-D-arabinofuranosyl]cytosine (817204-34-5)

Guidance literature:

methyl iodide; With magnesium; In tetrahydrofuran; at 20 ℃; for 1h;

N-[2-Oxo-1-((2R,3aR,9aR)-5,5,7,7-tetraisopropyl-3-oxo-tetrahydro-1,4,6,8-tetraoxa-5,7-disila-cyclopentacycloocten-2-yl)-1,2-dihydro-pyrimidin-4-yl]-benzamide; In tetrahydrofuran; at -35 ℃; for 6h; Temperature;

Reference yield:

benzoic acid anhydride (93-97-0) → N4-benzoyl-1-[2-C-methyl-3,5-O-(tetraisopropyldisiloxane-1,3-diyl)-β-D-arabinofuranosyl]cytosine (817204-34-5)

Guidance literature:

Multi-step reaction with 4 steps

1: dimethylformamide / 20 °C

2: dimethylformamide

3: DMSO; TFAA; TEA / -15 °C

4: diethyl ether / 2 h / -78 °C

With TEA; dimethyl sulfoxide; trifluoroacetic anhydride; In diethyl ether; N,N-dimethyl-formamide; 3: Swern oxidation;

DOI:10.1021/jm0502788

upstream raw materials:

methyllithium

N-[2-Oxo-1-((2R,3aR,9aR)-5,5,7,7-tetraisopropyl-3-oxo-tetrahydro-1,4,6,8-tetraoxa-5,7-disila-cyclopentacycloocten-2-yl)-1,2-dihydro-pyrimidin-4-yl]-benzamide

benzoic acid anhydride

N₄-benzoylcytidine

Downstream raw materials:

N-(1-((2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyltetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)benzamide

N⁴-benzoyl-1-(2-C-methyl-3,5-di-O-benzoyl-β-D-arabinofuranosyl)cytosine

N⁴-benzoyl-2'-C-methyl-β-D-arabinofuranosylcytosine

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