2-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-4-yl)acetic acid

C6H7N2O4+ — CID 6323530

IUPAC2-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-4-yl)acetic acid
SMILESO=C(O)Cc1cc(=O)[nH]c(O)[nH+]1
InChIInChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)/p+1
InChIKeyNQAUNZZEYKWTHM-UHFFFAOYSA-O
MW171.13 g/mol
LogP-1.48
Rot. Bonds2

About 2-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-4-yl)acetic acid

2-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-4-yl)acetic acid (PubChem CID 6323530) has the molecular formula C6H7N2O4+ and a molecular weight of 171.13 g/mol. Its IUPAC name is 2-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-4-yl)acetic acid
PubChem CID6323530
Molecular FormulaC6H7N2O4+
Molecular Weight171.13 g/mol
Exact Mass171.04
IUPAC Name2-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-4-yl)acetic acid
SMILESO=C(O)Cc1cc(=O)[nH]c(O)[nH+]1
InChIInChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)/p+1
InChIKeyNQAUNZZEYKWTHM-UHFFFAOYSA-O
XLogP-1.48
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.13
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-4-yl)acetic acid?
The IUPAC name of 2-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-4-yl)acetic acid (CID 6323530) is 2-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-4-yl)acetic acid.
What is the SMILES notation for 2-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-4-yl)acetic acid?
The canonical SMILES for 2-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-4-yl)acetic acid is O=C(O)Cc1cc(=O)[nH]c(O)[nH+]1.
What is the InChIKey of 2-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-4-yl)acetic acid?
The InChIKey is NQAUNZZEYKWTHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H6N2O4/c9-4-1-3(2-5(10)11)7-6(12)8-4/h1H,2H2,(H,10,11)(H2,7,8,9,12)/p+1.
What are the key properties of 2-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-4-yl)acetic acid?
2-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-4-yl)acetic acid has a molecular weight of 171.13 g/mol, XLogP of -1.48, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-6-oxo-1H-pyrimidin-3-ium-4-yl)acetic acid is sourced from PubChem (CID 6323530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).