chempirical

2-Deoxy-2,2-difluoro-D-erythro-pentofuranose-3,5-dibenzoate-1-methanesulfonate

C20H18F2O8SCAS 122111-11-9456.41 g/mol

Open in Covalent MOL file
SOOOOOOOOFF
Alkyl halideEsterEtherSulfonate ester

Properties

Molecular formula
C20H18F2O8S
Molar mass
456.41 g/mol
Exact mass
456.0690 Da
logP
2.41Crippen estimate
Polar surface area
105.2 Ų
H-bond donors / acceptors
0 / 8
Rotatable bonds
7
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
122111-11-9
SMILES
CS(=O)(=O)OC1C([C@@H]([C@H](O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)(F)F
InChIKey
LIAQHZDWFACWFK-QNRNLVPOSA-N
InChI
InChI=1S/C20H18F2O8S/c1-31(25,26)30-19-20(21,22)16(29-18(24)14-10-6-3-7-11-14)15(28-19)12-27-17(23)13-8-4-2-5-9-13/h2-11,15-16,19H,12H2,1H3/t15-,16-,19?/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 2-Deoxy-2,2-difluoro-D-erythro-pentofuranose-3,5-dibenzoate-1-methanesulfonate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,2,3,5-Tetra-O-benzoyl-2-C-methyl-β-D-ribofuranose15397-15-657 % similar 2-Deoxy-2,2-difluoro-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate122111-01-753 % similar (2R)-2-Deoxy-2-fluoro-2-methyl-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate874638-80-953 % similar 3′,5′-Di-O-benzoyl-2′-deoxy-2′,2′-difluorocytidine134790-39-949 % similar 2′-Fluoro-2′-deoxy-1,3,5-tri-O-benzoyl-α-D-arabinofuranose97614-43-245 % similar Glyceryl tribenzoate614-33-544 % similar 1-O-Acetyl-2,3,5-tri-O-benzoyl-β-L-ribofuranose3080-30-644 % similar 1-O-Acetyl-2,3,5-tri-O-benzoyl-beta-D-ribofuranose6974-32-944 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

α-D-Erythro-pentofuranose, 2-deoxy-2,2-difluoro-, 3,5-dibenzoate 1-methanesulfonate134877-42-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook