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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

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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: C_₁₄H_₁₆N_₂O_₆
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Precise Quality

3.Computational chemical data

4.Recommended Suppliers