[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate

C24H24BrFN2O13S — CID 10604568

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(=O)c(F)cn(S(=O)(=O)c3ccc(Br)cc3)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H24BrFN2O13S/c1-11(29)37-10-18-19(38-12(2)30)20(39-13(3)31)21(40-14(4)32)23(41-18)28-22(33)17(26)9-27(24(28)34)42(35,36)16-7-5-15(25)6-8-16/h5-9,18-21,23H,10H2,1-4H3/t18-,19-,20+,21-,23-/m1/s1
InChIKeyUPKJPWSCZRFPOK-ZFVIQDPVSA-N
MW679.43 g/mol
LogP0.40
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate (PubChem CID 10604568) has the molecular formula C24H24BrFN2O13S and a molecular weight of 679.43 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate
PubChem CID10604568
Molecular FormulaC24H24BrFN2O13S
Molecular Weight679.43 g/mol
Exact Mass678.02
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2c(=O)c(F)cn(S(=O)(=O)c3ccc(Br)cc3)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H24BrFN2O13S/c1-11(29)37-10-18-19(38-12(2)30)20(39-13(3)31)21(40-14(4)32)23(41-18)28-22(33)17(26)9-27(24(28)34)42(35,36)16-7-5-15(25)6-8-16/h5-9,18-21,23H,10H2,1-4H3/t18-,19-,20+,21-,23-/m1/s1
InChIKeyUPKJPWSCZRFPOK-ZFVIQDPVSA-N
XLogP0.40
TPSA192.57 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.43
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3R,4S,5R,6R)-6-[3-(4-acetamidophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate
CID 10531387
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-bromophenyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 177437028
[3,4,5-triacetyloxy-6-[5-[(4-bromophenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate
CID 44816343
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methyl-2,4-dioxo-1,3-oxazin-3-yl)oxolan-2-yl]methyl acetate
CID 23267368
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 102290076
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)oxolan-2-yl]methyl acetate
CID 11014678
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(4-bromo-2-fluorophenoxy)oxan-2-yl]methyl acetate
CID 57414265
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-methyl-2-methylsulfanyl-6-oxopyrimidin-1-yl)oxan-2-yl]methyl acetate
CID 10600975
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(5-bromo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 135391183
1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carboxylic acid
CID 11283251
[3,4-diacetyloxy-5-[2-[3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-6-(dimethylamino)-3,5-dioxo-1,2,4-triazin-4-yl]oxolan-2-yl]methyl acetate
CID 3996672
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[6-(4-chlorophenyl)-3-cyano-2-oxo-1-pyridinyl]oxan-2-yl]methyl acetate
CID 10698122

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate (CID 10604568) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(=O)c(F)cn(S(=O)(=O)c3ccc(Br)cc3)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate?
The InChIKey is UPKJPWSCZRFPOK-ZFVIQDPVSA-N. The full InChI is InChI=1S/C24H24BrFN2O13S/c1-11(29)37-10-18-19(38-12(2)30)20(39-13(3)31)21(40-14(4)32)23(41-18)28-22(33)17(26)9-27(24(28)34)42(35,36)16-7-5-15(25)6-8-16/h5-9,18-21,23H,10H2,1-4H3/t18-,19-,20+,21-,23-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 679.43 g/mol, XLogP of 0.40, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(4-bromophenyl)sulfonyl-5-fluoro-2,6-dioxopyrimidin-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10604568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).