3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

C9H12N2O4S — CID 114574098

IUPAC3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCOc1c(SC(C)CC(=O)O)nc[nH]c1=O
InChIInChI=1S/C9H12N2O4S/c1-5(3-6(12)13)16-9-7(15-2)8(14)10-4-11-9/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKeyWRELSNJPIRVABS-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.73
Rot. Bonds5

About 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid

3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (PubChem CID 114574098) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
PubChem CID114574098
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
SMILESCOc1c(SC(C)CC(=O)O)nc[nH]c1=O
InChIInChI=1S/C9H12N2O4S/c1-5(3-6(12)13)16-9-7(15-2)8(14)10-4-11-9/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKeyWRELSNJPIRVABS-UHFFFAOYSA-N
XLogP0.73
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The IUPAC name of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid (CID 114574098) is 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The canonical SMILES for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is COc1c(SC(C)CC(=O)O)nc[nH]c1=O.
What is the InChIKey of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
The InChIKey is WRELSNJPIRVABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-5(3-6(12)13)16-9-7(15-2)8(14)10-4-11-9/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14).
What are the key properties of 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid?
3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid has a molecular weight of 244.27 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 114574098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).