3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid

C7H8N2O3S — CID 114573944

IUPAC3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1cc(=O)[nH]cn1
InChIInChI=1S/C7H8N2O3S/c10-5-3-6(9-4-8-5)13-2-1-7(11)12/h3-4H,1-2H2,(H,11,12)(H,8,9,10)
InChIKeyCVRKRQSUNKBEPS-UHFFFAOYSA-N
MW200.22 g/mol
LogP0.34
Rot. Bonds4

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

3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (PubChem CID 114573944) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
PubChem CID114573944
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Name3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
SMILESO=C(O)CCSc1cc(=O)[nH]cn1
InChIInChI=1S/C7H8N2O3S/c10-5-3-6(9-4-8-5)13-2-1-7(11)12/h3-4H,1-2H2,(H,11,12)(H,8,9,10)
InChIKeyCVRKRQSUNKBEPS-UHFFFAOYSA-N
XLogP0.34
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid (CID 114573944) is 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is O=C(O)CCSc1cc(=O)[nH]cn1.
What is the InChIKey of 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
The InChIKey is CVRKRQSUNKBEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c10-5-3-6(9-4-8-5)13-2-1-7(11)12/h3-4H,1-2H2,(H,11,12)(H,8,9,10).
What are the key properties of 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid?
3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid has a molecular weight of 200.22 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 114573944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).