5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione

C10H11BrN2O4S — CID 512314

IUPAC5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2CS[C@@H](CO)O2)cc1C=CBr
InChIInChI=1S/C10H11BrN2O4S/c11-2-1-6-3-13(10(16)12-9(6)15)7-5-18-8(4-14)17-7/h1-3,7-8,14H,4-5H2,(H,12,15,16)/t7-,8+/m1/s1
InChIKeyGDKCXUHZXJMDEJ-SFYZADRCSA-N
MW335.18 g/mol
LogP0.48
Rot. Bonds3

About 5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione

5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione (PubChem CID 512314) has the molecular formula C10H11BrN2O4S and a molecular weight of 335.18 g/mol. Its IUPAC name is 5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
PubChem CID512314
Molecular FormulaC10H11BrN2O4S
Molecular Weight335.18 g/mol
Exact Mass333.96
IUPAC Name5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2CS[C@@H](CO)O2)cc1C=CBr
InChIInChI=1S/C10H11BrN2O4S/c11-2-1-6-3-13(10(16)12-9(6)15)7-5-18-8(4-14)17-7/h1-3,7-8,14H,4-5H2,(H,12,15,16)/t7-,8+/m1/s1
InChIKeyGDKCXUHZXJMDEJ-SFYZADRCSA-N
XLogP0.48
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(E)-2-bromoethenyl]-1-[(2R,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 6474954
5-fluoro-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione
CID 11967954
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
5-[(E)-2-bromoethenyl]-1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21157930
5-(2-bromoethenyl)-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 173088275
5-[(Z)-2-bromoethenyl]-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175129818
5-[(E)-2-bromoethenyl]-1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6439737
2-[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]acetonitrile
CID 87478214
5-[(E)-2-bromoethenyl]-1-[4-fluoro-5-(fluoromethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 24963746
1-[(2R,3S,4S,5S)-4-amino-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-2-bromoethenyl]pyrimidine-2,4-dione
CID 5274689
5-(2-bromoethenyl)-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 500919

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione (CID 512314) is 5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2CS[C@@H](CO)O2)cc1C=CBr.
What is the InChIKey of 5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione?
The InChIKey is GDKCXUHZXJMDEJ-SFYZADRCSA-N. The full InChI is InChI=1S/C10H11BrN2O4S/c11-2-1-6-3-13(10(16)12-9(6)15)7-5-18-8(4-14)17-7/h1-3,7-8,14H,4-5H2,(H,12,15,16)/t7-,8+/m1/s1.
What are the key properties of 5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione?
5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione has a molecular weight of 335.18 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethenyl)-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 512314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).