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

C9H11BrN2O4S — CID 57050849

IUPAC5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2CC(S)[C@H](CO)O2)cc1Br
InChIInChI=1S/C9H11BrN2O4S/c10-4-2-12(9(15)11-8(4)14)7-1-6(17)5(3-13)16-7/h2,5-7,13,17H,1,3H2,(H,11,14,15)/t5-,6?,7-/m0/s1
InChIKeyUPXOZBSBUUWNED-LOJRBXKRSA-N
MW323.17 g/mol
LogP-0.12
Rot. Bonds2

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

5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 57050849) has the molecular formula C9H11BrN2O4S and a molecular weight of 323.17 g/mol. Its IUPAC name is 5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID57050849
Molecular FormulaC9H11BrN2O4S
Molecular Weight323.17 g/mol
Exact Mass321.96
IUPAC Name5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2CC(S)[C@H](CO)O2)cc1Br
InChIInChI=1S/C9H11BrN2O4S/c10-4-2-12(9(15)11-8(4)14)7-1-6(17)5(3-13)16-7/h2,5-7,13,17H,1,3H2,(H,11,14,15)/t5-,6?,7-/m0/s1
InChIKeyUPXOZBSBUUWNED-LOJRBXKRSA-N
XLogP-0.12
TPSA84.32 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 ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione
CID 89322221
1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21120354
[2-[5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-2-oxoethyl]phosphonic acid
CID 21149031
1-[5-(azidomethyl)-4-hydroxyoxolan-2-yl]-5-bromopyrimidine-2,4-dione
CID 21148983
[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-[2-(ethylamino)ethylamino]acetate
CID 14775355
2-bromo-N-[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 3065134
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,5R)-4-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145514
5-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70974098
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
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-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione (CID 57050849) is 5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2CC(S)[C@H](CO)O2)cc1Br.
What is the InChIKey of 5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is UPXOZBSBUUWNED-LOJRBXKRSA-N. The full InChI is InChI=1S/C9H11BrN2O4S/c10-4-2-12(9(15)11-8(4)14)7-1-6(17)5(3-13)16-7/h2,5-7,13,17H,1,3H2,(H,11,14,15)/t5-,6?,7-/m0/s1.
What are the key properties of 5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione?
5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 323.17 g/mol, XLogP of -0.12, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2S,5S)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 57050849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).