N-[1-[(2R,4S,5R)-3-fluoro-3-methyl-4-methylperoxysulfanyloxy-5-(2-oxoethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C19H20FN3O7S — CID 59203439

IUPACN-[1-[(2R,4S,5R)-3-fluoro-3-methyl-4-methylperoxysulfanyloxy-5-(2-oxoethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCOOSO[C@H]1[C@@H](CC=O)O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C1(C)F
InChIInChI=1S/C19H20FN3O7S/c1-19(20)15(29-31-30-27-2)13(9-11-24)28-17(19)23-10-8-14(22-18(23)26)21-16(25)12-6-4-3-5-7-12/h3-8,10-11,13,15,17H,9H2,1-2H3,(H,21,22,25,26)/t13-,15+,17-,19?/m1/s1
InChIKeyXJLGRTASMWGXFT-PLXLDXEGSA-N
MW453.45 g/mol
LogP2.24
Rot. Bonds9

About N-[1-[(2R,4S,5R)-3-fluoro-3-methyl-4-methylperoxysulfanyloxy-5-(2-oxoethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,4S,5R)-3-fluoro-3-methyl-4-methylperoxysulfanyloxy-5-(2-oxoethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 59203439) has the molecular formula C19H20FN3O7S and a molecular weight of 453.45 g/mol. Its IUPAC name is N-[1-[(2R,4S,5R)-3-fluoro-3-methyl-4-methylperoxysulfanyloxy-5-(2-oxoethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(2R,4S,5R)-3-fluoro-3-methyl-4-methylperoxysulfanyloxy-5-(2-oxoethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
PubChem CID59203439
Molecular FormulaC19H20FN3O7S
Molecular Weight453.45 g/mol
Exact Mass453.10
IUPAC NameN-[1-[(2R,4S,5R)-3-fluoro-3-methyl-4-methylperoxysulfanyloxy-5-(2-oxoethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILESCOOSO[C@H]1[C@@H](CC=O)O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C1(C)F
InChIInChI=1S/C19H20FN3O7S/c1-19(20)15(29-31-30-27-2)13(9-11-24)28-17(19)23-10-8-14(22-18(23)26)21-16(25)12-6-4-3-5-7-12/h3-8,10-11,13,15,17H,9H2,1-2H3,(H,21,22,25,26)/t13-,15+,17-,19?/m1/s1
InChIKeyXJLGRTASMWGXFT-PLXLDXEGSA-N
XLogP2.24
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 66696293
N-[1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 124585544
N-[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 59567436
2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
CID 163197676
2-[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoate
CID 163197682
[(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 154810093
[(2R,3R,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-chloro-4-methyloxolan-2-yl]methyl benzoate
CID 138958270
N-[1-[(2R,4R,5R)-3,3-difluoro-4-methyl-5-propan-2-yloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 66804490
4-amino-1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one;N-[1-[(2R,3S,5R)-5-ethyl-3-fluoro-3,4-dimethyloxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 157245731
N-[1-[(2R,3S,4R,5R)-4-benzyl-3-fluoro-4-hydroxy-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 67439670
N-[1-[5-(bromomethyl)-3,4-dihydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 71336668
N-[1-[(2R,5R)-4-hydroxy-5-(2-oxopropyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 57135950

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4S,5R)-3-fluoro-3-methyl-4-methylperoxysulfanyloxy-5-(2-oxoethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The IUPAC name of N-[1-[(2R,4S,5R)-3-fluoro-3-methyl-4-methylperoxysulfanyloxy-5-(2-oxoethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 59203439) is N-[1-[(2R,4S,5R)-3-fluoro-3-methyl-4-methylperoxysulfanyloxy-5-(2-oxoethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(2R,4S,5R)-3-fluoro-3-methyl-4-methylperoxysulfanyloxy-5-(2-oxoethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(2R,4S,5R)-3-fluoro-3-methyl-4-methylperoxysulfanyloxy-5-(2-oxoethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COOSO[C@H]1[C@@H](CC=O)O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C1(C)F.
What is the InChIKey of N-[1-[(2R,4S,5R)-3-fluoro-3-methyl-4-methylperoxysulfanyloxy-5-(2-oxoethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
The InChIKey is XJLGRTASMWGXFT-PLXLDXEGSA-N. The full InChI is InChI=1S/C19H20FN3O7S/c1-19(20)15(29-31-30-27-2)13(9-11-24)28-17(19)23-10-8-14(22-18(23)26)21-16(25)12-6-4-3-5-7-12/h3-8,10-11,13,15,17H,9H2,1-2H3,(H,21,22,25,26)/t13-,15+,17-,19?/m1/s1.
What are the key properties of N-[1-[(2R,4S,5R)-3-fluoro-3-methyl-4-methylperoxysulfanyloxy-5-(2-oxoethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?
N-[1-[(2R,4S,5R)-3-fluoro-3-methyl-4-methylperoxysulfanyloxy-5-(2-oxoethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 453.45 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,4S,5R)-3-fluoro-3-methyl-4-methylperoxysulfanyloxy-5-(2-oxoethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 59203439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).