Benzoic acid, 2-((1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-ribofuranuronoyl)amino)-, ethyl ester, hemihydrate

Base Information

Chemical Name:Benzoic acid, 2-((1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-ribofuranuronoyl)amino)-, ethyl ester, hemihydrate
CAS No.:72758-45-3
Molecular Formula:C₁₉H₂₀N₆O₆
Molecular Weight:428.404
Hs Code.:
DSSTox Substance ID:DTXSID50223065
Wikidata:Q76155386

Synonyms:72758-45-3;Benzoic acid, 2-((1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-ribofuranuronoyl)amino)-, ethyl ester, hemihydrate;DTXSID50223065;C19H20N6O6.1/2H2O;LS-36025;C19-H20-N6-O6.1/2H2-O

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Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

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Chemical Property of Benzoic acid, 2-((1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-ribofuranuronoyl)amino)-, ethyl ester, hemihydrate

Chemical Property:

Boiling Point:°Cat760mmHg
Flash Point:°C
Density:1.7g/cm³
XLogP3:0.4
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:6
Exact Mass:428.14443238
Heavy Atom Count:31
Complexity:670

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCOC(=O)C1=CC=CC=C1NC(=O)C2C(C(C(O2)N3C=NC4=C(N=CN=C43)N)O)O
Isomeric SMILES:CCOC(=O)C1=CC=CC=C1NC(=O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O

Technology Process of Benzoic acid, 2-((1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-ribofuranuronoyl)amino)-, ethyl ester, hemihydrate

There total 3 articles about Benzoic acid, 2-((1-(6-amino-9H-purin-9-yl)-1-deoxy-beta-D-ribofuranuronoyl)amino)-, ethyl ester, hemihydrate 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:

: 72758-41-9
2-{[(3aS,4S,6R,6aR)-6-(6-Amino-purin-9-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxole-4-carbonyl]-amino}-benzoic acid ethyl ester

: 72758-45-3
2-{[(2S,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-carbonyl]-amino}-benzoic acid ethyl ester

Guidance literature:: With formic acid; at 70 ℃; for 4h;
DOI:10.1021/jm00177a021

Reference yield:

: 32045-49-1
ethyl-o-aminobenzoate hydrochloride

: 72758-45-3
2-{[(2S,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-carbonyl]-amino}-benzoic acid ethyl ester

Guidance literature:: Multi-step reaction with 2 steps

1: 15 percent / Et₃N / CHCl₃ / 15 h / Ambient temperature

2: 50percent aq. HCOOH / 4 h / 70 °C

With formic acid; triethylamine; In chloroform;
DOI:10.1021/jm00177a021

Reference yield:

: 39491-49-1
2',3'-O-isopropylideneadenosine-5'-carbonyl chloride

: 72758-45-3
2-{[(2S,3S,4R,5R)-5-(6-Amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-carbonyl]-amino}-benzoic acid ethyl ester

Guidance literature:: Multi-step reaction with 2 steps

1: 15 percent / Et₃N / CHCl₃ / 15 h / Ambient temperature

2: 50percent aq. HCOOH / 4 h / 70 °C

With formic acid; triethylamine; In chloroform;
DOI:10.1021/jm00177a021