5-bromo-1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione

C9H11BrN2O4S — CID 101108223

IUPAC5-bromo-1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2C[C@H](O)[C@H](CO)S2)cc1Br
InChIInChI=1S/C9H11BrN2O4S/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6-,7?/m0/s1
InChIKeyPQEKZSRSHRXMOS-WABBHOIFSA-N
MW323.17 g/mol
LogP-0.34
Rot. Bonds2

About 5-bromo-1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione

5-bromo-1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione (PubChem CID 101108223) has the molecular formula C9H11BrN2O4S and a molecular weight of 323.17 g/mol. Its IUPAC name is 5-bromo-1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
PubChem CID101108223
Molecular FormulaC9H11BrN2O4S
Molecular Weight323.17 g/mol
Exact Mass321.96
IUPAC Name5-bromo-1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(C2C[C@H](O)[C@H](CO)S2)cc1Br
InChIInChI=1S/C9H11BrN2O4S/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6-,7?/m0/s1
InChIKeyPQEKZSRSHRXMOS-WABBHOIFSA-N
XLogP-0.34
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(111C)methylpyrimidine-2,4-dione
CID 53348025
5-chloro-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 10588705
5-chloro-1-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 10802590
1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 101108224
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-(125I)iodopyrimidine-2,4-dione
CID 159360455
5-ethyl-1-[(2S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 67480837
5-cyclohexyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 15954537
5-bromo-1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 66760234
5-bromo-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 5271380
5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 57050849
5-bromo-1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 89322221
5-bromo-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;oxane
CID 68762751

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione (CID 101108223) is 5-bromo-1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(C2C[C@H](O)[C@H](CO)S2)cc1Br.
What is the InChIKey of 5-bromo-1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is PQEKZSRSHRXMOS-WABBHOIFSA-N. The full InChI is InChI=1S/C9H11BrN2O4S/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6-,7?/m0/s1.
What are the key properties of 5-bromo-1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione?
5-bromo-1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 323.17 g/mol, XLogP of -0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 101108223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).