2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid

C7H8N2O4S — CID 114573963

IUPAC2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
SMILESCOc1c(SCC(=O)O)nc[nH]c1=O
InChIInChI=1S/C7H8N2O4S/c1-13-5-6(12)8-3-9-7(5)14-2-4(10)11/h3H,2H2,1H3,(H,10,11)(H,8,9,12)
InChIKeyIGHDFZVAOYSDRJ-UHFFFAOYSA-N
MW216.22 g/mol
LogP-0.04
Rot. Bonds4

About 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid

2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid (PubChem CID 114573963) has the molecular formula C7H8N2O4S and a molecular weight of 216.22 g/mol. Its IUPAC name is 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
PubChem CID114573963
Molecular FormulaC7H8N2O4S
Molecular Weight216.22 g/mol
Exact Mass216.02
IUPAC Name2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
SMILESCOc1c(SCC(=O)O)nc[nH]c1=O
InChIInChI=1S/C7H8N2O4S/c1-13-5-6(12)8-3-9-7(5)14-2-4(10)11/h3H,2H2,1H3,(H,10,11)(H,8,9,12)
InChIKeyIGHDFZVAOYSDRJ-UHFFFAOYSA-N
XLogP-0.04
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid (CID 114573963) is 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid is COc1c(SCC(=O)O)nc[nH]c1=O.
What is the InChIKey of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
The InChIKey is IGHDFZVAOYSDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S/c1-13-5-6(12)8-3-9-7(5)14-2-4(10)11/h3H,2H2,1H3,(H,10,11)(H,8,9,12).
What are the key properties of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid?
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid has a molecular weight of 216.22 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid is sourced from PubChem (CID 114573963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).