[(3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate

C19H28F6N2O10S2Si — CID 169068205

IUPAC[(3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate
SMILESC[C@@H]1[C@H](n2ccc(=O)[nH]c2=O)OC(COS(=O)(=O)C(F)(F)F)(COS(=O)(=O)C(F)(F)F)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H28F6N2O10S2Si/c1-11-13(37-40(5,6)16(2,3)4)17(9-34-38(30,31)18(20,21)22,10-35-39(32,33)19(23,24)25)36-14(11)27-8-7-12(28)26-15(27)29/h7-8,11,13-14H,9-10H2,1-6H3,(H,26,28,29)/t11-,13-,14+/m0/s1
InChIKeyYEZFEVYMLAKCMB-FPMFFAJLSA-N
MW650.64 g/mol
LogP2.56
Rot. Bonds9

About [(3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate

[(3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate (PubChem CID 169068205) has the molecular formula C19H28F6N2O10S2Si and a molecular weight of 650.64 g/mol. Its IUPAC name is [(3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate
PubChem CID169068205
Molecular FormulaC19H28F6N2O10S2Si
Molecular Weight650.64 g/mol
Exact Mass650.09
IUPAC Name[(3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate
SMILESC[C@@H]1[C@H](n2ccc(=O)[nH]c2=O)OC(COS(=O)(=O)C(F)(F)F)(COS(=O)(=O)C(F)(F)F)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H28F6N2O10S2Si/c1-11-13(37-40(5,6)16(2,3)4)17(9-34-38(30,31)18(20,21)22,10-35-39(32,33)19(23,24)25)36-14(11)27-8-7-12(28)26-15(27)29/h7-8,11,13-14H,9-10H2,1-6H3,(H,26,28,29)/t11-,13-,14+/m0/s1
InChIKeyYEZFEVYMLAKCMB-FPMFFAJLSA-N
XLogP2.56
TPSA160.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.64
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 169068521
3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolane-2-carbaldehyde;3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methyloxolane-2-carbaldehyde
CID 162219844
1-[(3S,5R,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1,4-dioxaspiro[2.4]heptan-5-yl]pyrimidine-2,4-dione
CID 71566881
1-[(2R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70641681
1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(E)-2-chloroethenyl]-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58013858
1-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174115599
1-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-5-ethyloxolan-2-yl]pyrimidine-2,4-dione
CID 140703890
[(3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate
CID 169068547
1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-chloro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 159954430
1-[(1S,3R,4S)-7-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 157334187
[(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-2-yl] 3-chlorobenzoate
CID 135024551
[(2S,3S,4S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-3-methoxy-4-(trifluoromethylsulfonyloxy)oxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 89154910

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate (CID 169068205) is [(3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate is C[C@@H]1[C@H](n2ccc(=O)[nH]c2=O)OC(COS(=O)(=O)C(F)(F)F)(COS(=O)(=O)C(F)(F)F)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate?
The InChIKey is YEZFEVYMLAKCMB-FPMFFAJLSA-N. The full InChI is InChI=1S/C19H28F6N2O10S2Si/c1-11-13(37-40(5,6)16(2,3)4)17(9-34-38(30,31)18(20,21)22,10-35-39(32,33)19(23,24)25)36-14(11)27-8-7-12(28)26-15(27)29/h7-8,11,13-14H,9-10H2,1-6H3,(H,26,28,29)/t11-,13-,14+/m0/s1.
What are the key properties of [(3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate?
[(3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate has a molecular weight of 650.64 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methyl-2-(trifluoromethylsulfonyloxymethyl)oxolan-2-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 169068205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).