[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

C19H21BrN2O7S — CID 87477038

IUPAC[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOC1C[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21BrN2O7S/c1-12-3-5-14(6-4-12)30(25,26)28-11-16-15(27-2)9-17(29-16)22-10-13(7-8-20)18(23)21-19(22)24/h3-8,10,15-17H,9,11H2,1-2H3,(H,21,23,24)/b8-7+/t15?,16-,17-/m0/s1
InChIKeyYBSXYHUKDPABLF-XOVRKUIWSA-N
MW501.36 g/mol
LogP1.92
Rot. Bonds7

About [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate

[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 87477038) has the molecular formula C19H21BrN2O7S and a molecular weight of 501.36 g/mol. Its IUPAC name is [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID87477038
Molecular FormulaC19H21BrN2O7S
Molecular Weight501.36 g/mol
Exact Mass500.03
IUPAC Name[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOC1C[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@H]1COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21BrN2O7S/c1-12-3-5-14(6-4-12)30(25,26)28-11-16-15(27-2)9-17(29-16)22-10-13(7-8-20)18(23)21-19(22)24/h3-8,10,15-17H,9,11H2,1-2H3,(H,21,23,24)/b8-7+/t15?,16-,17-/m0/s1
InChIKeyYBSXYHUKDPABLF-XOVRKUIWSA-N
XLogP1.92
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 10053295
[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 40778149
[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 5280128
5-(3-hydroxyprop-1-enyl)-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58741946
[(2R,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(chloromethyl)oxolan-3-yl] methanesulfonate
CID 87478437
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-(ethoxymethoxy)-5-(ethoxymethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 88725861
[(2S,3S,5R)-3-acetamido-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methyl methanesulfonate
CID 173088784
disodium;[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(ethoxycarbonyloxymethyl)oxolan-3-yl] phosphate
CID 88742553
5-[(E)-2-bromoethenyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57449483
5-[(Z)-2-bromoethenyl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6249422
[(2S,3R,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 58981346
2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile
CID 87478214

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate (CID 87477038) is [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is COC1C[C@@H](n2cc(/C=C/Br)c(=O)[nH]c2=O)O[C@H]1COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is YBSXYHUKDPABLF-XOVRKUIWSA-N. The full InChI is InChI=1S/C19H21BrN2O7S/c1-12-3-5-14(6-4-12)30(25,26)28-11-16-15(27-2)9-17(29-16)22-10-13(7-8-20)18(23)21-19(22)24/h3-8,10,15-17H,9,11H2,1-2H3,(H,21,23,24)/b8-7+/t15?,16-,17-/m0/s1.
What are the key properties of [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate?
[(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 501.36 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87477038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).