2-(5-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid

C6H7N3O3S — CID 83485353

IUPAC2-(5-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid
SMILESNc1c(CC(=O)O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H7N3O3S/c7-4-2(1-3(10)11)8-6(13)9-5(4)12/h1,7H2,(H,10,11)(H2,8,9,12,13)
InChIKeyLQTIUOYRWNUTLP-UHFFFAOYSA-N
MW201.21 g/mol
LogP-0.36
Rot. Bonds2

About 2-(5-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid

2-(5-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid (PubChem CID 83485353) has the molecular formula C6H7N3O3S and a molecular weight of 201.21 g/mol. Its IUPAC name is 2-(5-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(5-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid
PubChem CID83485353
Molecular FormulaC6H7N3O3S
Molecular Weight201.21 g/mol
Exact Mass201.02
IUPAC Name2-(5-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid
SMILESNc1c(CC(=O)O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C6H7N3O3S/c7-4-2(1-3(10)11)8-6(13)9-5(4)12/h1,7H2,(H,10,11)(H2,8,9,12,13)
InChIKeyLQTIUOYRWNUTLP-UHFFFAOYSA-N
XLogP-0.36
TPSA111.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.21
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid?
The IUPAC name of 2-(5-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid (CID 83485353) is 2-(5-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid.
What is the SMILES notation for 2-(5-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid?
The canonical SMILES for 2-(5-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid is Nc1c(CC(=O)O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 2-(5-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid?
The InChIKey is LQTIUOYRWNUTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3S/c7-4-2(1-3(10)11)8-6(13)9-5(4)12/h1,7H2,(H,10,11)(H2,8,9,12,13).
What are the key properties of 2-(5-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid?
2-(5-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid has a molecular weight of 201.21 g/mol, XLogP of -0.36, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetic acid is sourced from PubChem (CID 83485353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).