4-(1-carboxyethyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylic acid

C9H10N2O5S — CID 171106366

IUPAC4-(1-carboxyethyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCSc1nc(C(C)C(=O)O)c(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C9H10N2O5S/c1-3(7(13)14)5-4(8(15)16)6(12)11-9(10-5)17-2/h3H,1-2H3,(H,13,14)(H,15,16)(H,10,11,12)
InChIKeyXMCKHTLPODWZAV-UHFFFAOYSA-N
MW258.25 g/mol
LogP0.38
Rot. Bonds4

About 4-(1-carboxyethyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylic acid

4-(1-carboxyethyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 171106366) has the molecular formula C9H10N2O5S and a molecular weight of 258.25 g/mol. Its IUPAC name is 4-(1-carboxyethyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(1-carboxyethyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID171106366
Molecular FormulaC9H10N2O5S
Molecular Weight258.25 g/mol
Exact Mass258.03
IUPAC Name4-(1-carboxyethyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCSc1nc(C(C)C(=O)O)c(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C9H10N2O5S/c1-3(7(13)14)5-4(8(15)16)6(12)11-9(10-5)17-2/h3H,1-2H3,(H,13,14)(H,15,16)(H,10,11,12)
InChIKeyXMCKHTLPODWZAV-UHFFFAOYSA-N
XLogP0.38
TPSA120.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxyethyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(1-carboxyethyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylic acid (CID 171106366) is 4-(1-carboxyethyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(1-carboxyethyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(1-carboxyethyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylic acid is CSc1nc(C(C)C(=O)O)c(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 4-(1-carboxyethyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is XMCKHTLPODWZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5S/c1-3(7(13)14)5-4(8(15)16)6(12)11-9(10-5)17-2/h3H,1-2H3,(H,13,14)(H,15,16)(H,10,11,12).
What are the key properties of 4-(1-carboxyethyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylic acid?
4-(1-carboxyethyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 258.25 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxyethyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 171106366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).