[(3R,4S,5R,6R)-6-[3-(4-acetamidophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate

C23H24FN3O12S — CID 10531387

IUPAC[(3R,4S,5R,6R)-6-[3-(4-acetamidophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)n2cc(F)c(=O)n([C@@H]3OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2=O)cc1
InChIInChI=1S/C23H24FN3O12S/c1-11(28)25-15-5-7-16(8-6-15)40(34,35)26-9-17(24)21(32)27(23(26)33)22-20(39-14(4)31)19(38-13(3)30)18(10-36-22)37-12(2)29/h5-9,18-20,22H,10H2,1-4H3,(H,25,28)/t18-,19+,20-,22-/m1/s1
InChIKeyQXHASEGXJXTFSD-XAPVIXHLSA-N
MW585.52 g/mol
LogP-0.33
Rot. Bonds7

About [(3R,4S,5R,6R)-6-[3-(4-acetamidophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate

[(3R,4S,5R,6R)-6-[3-(4-acetamidophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate (PubChem CID 10531387) has the molecular formula C23H24FN3O12S and a molecular weight of 585.52 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-6-[3-(4-acetamidophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-6-[3-(4-acetamidophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate
PubChem CID10531387
Molecular FormulaC23H24FN3O12S
Molecular Weight585.52 g/mol
Exact Mass585.11
IUPAC Name[(3R,4S,5R,6R)-6-[3-(4-acetamidophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)n2cc(F)c(=O)n([C@@H]3OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2=O)cc1
InChIInChI=1S/C23H24FN3O12S/c1-11(28)25-15-5-7-16(8-6-15)40(34,35)26-9-17(24)21(32)27(23(26)33)22-20(39-14(4)31)19(38-13(3)30)18(10-36-22)37-12(2)29/h5-9,18-20,22H,10H2,1-4H3,(H,25,28)/t18-,19+,20-,22-/m1/s1
InChIKeyQXHASEGXJXTFSD-XAPVIXHLSA-N
XLogP-0.33
TPSA195.37 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.52
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S,5R,6S)-6-(4-acetamidophenoxy)-4,5-diacetyloxyoxan-3-yl] acetate
CID 11101630
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-3-yl] acetate
CID 7897140
[(3S,4R,5S,6R)-4,5-diacetyloxy-6-(5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-3-yl] acetate
CID 42108393
[(3R,4R,5R,6R)-4,5-diacetyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-3-yl] acetate
CID 102246922
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-methylanilino)oxan-3-yl] acetate
CID 23253956
[3-[(4-acetamidophenyl)sulfonylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(4-methoxyphenyl)carbamate
CID 73133210
N-[4-(oxetan-3-ylmethylsulfonyl)phenyl]acetamide
CID 117032057
N-[4-(3-methyl-4-oxoimidazolidin-1-yl)sulfonylphenyl]acetamide
CID 75401190
N-[4-(5,7-dimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-2-yl)sulfonylphenyl]acetamide
CID 46335425
N-[4-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonylphenyl]acetamide
CID 90593215
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[(4-fluorophenyl)methoxymethyl]triazol-1-yl]oxan-3-yl] acetate
CID 25012614
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(3-formylindol-1-yl)oxan-3-yl] acetate
CID 50993297

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-6-[3-(4-acetamidophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-6-[3-(4-acetamidophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate (CID 10531387) is [(3R,4S,5R,6R)-6-[3-(4-acetamidophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-6-[3-(4-acetamidophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-6-[3-(4-acetamidophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate is CC(=O)Nc1ccc(S(=O)(=O)n2cc(F)c(=O)n([C@@H]3OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2=O)cc1.
What is the InChIKey of [(3R,4S,5R,6R)-6-[3-(4-acetamidophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate?
The InChIKey is QXHASEGXJXTFSD-XAPVIXHLSA-N. The full InChI is InChI=1S/C23H24FN3O12S/c1-11(28)25-15-5-7-16(8-6-15)40(34,35)26-9-17(24)21(32)27(23(26)33)22-20(39-14(4)31)19(38-13(3)30)18(10-36-22)37-12(2)29/h5-9,18-20,22H,10H2,1-4H3,(H,25,28)/t18-,19+,20-,22-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-6-[3-(4-acetamidophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate?
[(3R,4S,5R,6R)-6-[3-(4-acetamidophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate has a molecular weight of 585.52 g/mol, XLogP of -0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-6-[3-(4-acetamidophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate is sourced from PubChem (CID 10531387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).