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F0514-5540 structure
F0514-5540 structure

F0514-5540

Iupac Name:[(2R,3R,4R,5R)-4-bromo-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl benzoate
CAS No.: 165047-01-8
Molecular Weight:503.32
Modify Date.: 2021-08-10 20:06
1. Names and Identifiers
1.1 Name
F0514-5540
1.2 Synonyms

AC1MSFGE AKOS024579530 MCULE-8791386033 MOLPORT-003-018-452 n-((5-((2-(5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1h-pyrazol-1-yl)-2-oxoethyl)thio)-4-phenethyl-4h-1,2,4-triazol-3-yl)methyl)-2-phenoxyacetamide n-[[5-[2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenethyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide

1.3 CAS No.
165047-01-8
1.4 CID
9892299
1.5 Molecular Formula
C14H16N2O6 (isomer)
1.6 Inchi
InChI=1S/C18H19BrN2O8S/c1-10-8-21(18(24)20-15(10)22)16-13(19)14(29-30(2,25)26)12(28-16)9-27-17(23)11-6-4-3-5-7-11/h3-8,12-14,16H,9H2,1-2H3,(H,20,22,24)/t12-,13-,14-,16-/m1/s1
1.7 InChkey
TYGRJSYKLKIVNF-IXYNUQLISA-N
1.8 Canonical Smiles
CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COC(=O)C3=CC=CC=C3)OS(=O)(=O)C)Br
1.9 Isomers Smiles
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COC(=O)C3=CC=CC=C3)OS(=O)(=O)C)Br
2. Properties
3.1 Precise Quality
502.00500
3.1 PSA
142.14000
3.1 logP
1.78850
3. Computational chemical data
  • Molecular Weight: 503.32g/mol
  • Molecular Formula: C14H16N2O6
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.3
  • Exact Mass: 502.00455
  • Monoisotopic Mass: 502.00455
  • Complexity: 834
  • Rotatable Bond Count: 7
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 8
  • Topological Polar Surface Area: 137
  • Heavy Atom Count: 30
  • Defined Atom Stereocenter Count: 4
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
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Uridine,2'-bromo-2'-deoxy-5-methyl-, 5'-benzoate 3'-methanesulfonate (9CI)
  • Purity:99%Packing: 200kg/bag FOB
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URIDINE, 2'-BROMO-2'-DEOXY-5-METHYL-, 5'-BENZOATE 3'-METHANESULFONATE
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2019/11/25
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URIDINE, 2'-BROMO-2'-DEOXY-5-METHYL-, 5'-BENZOATE 3'-METHANESULFONATE
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/11/25
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