3-[(hydroxyamino)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid

C6H7N3O4S — CID 141160868

IUPAC3-[(hydroxyamino)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1c[nH]c(=S)n(CNO)c1=O
InChIInChI=1S/C6H7N3O4S/c10-4-3(5(11)12)1-7-6(14)9(4)2-8-13/h1,8,13H,2H2,(H,7,14)(H,11,12)
InChIKeySXEBBQPFNVJEOR-UHFFFAOYSA-N
MW217.21 g/mol
LogP-0.46
Rot. Bonds3

About 3-[(hydroxyamino)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid

3-[(hydroxyamino)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid (PubChem CID 141160868) has the molecular formula C6H7N3O4S and a molecular weight of 217.21 g/mol. Its IUPAC name is 3-[(hydroxyamino)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[(hydroxyamino)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
PubChem CID141160868
Molecular FormulaC6H7N3O4S
Molecular Weight217.21 g/mol
Exact Mass217.02
IUPAC Name3-[(hydroxyamino)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid
SMILESO=C(O)c1c[nH]c(=S)n(CNO)c1=O
InChIInChI=1S/C6H7N3O4S/c10-4-3(5(11)12)1-7-6(14)9(4)2-8-13/h1,8,13H,2H2,(H,7,14)(H,11,12)
InChIKeySXEBBQPFNVJEOR-UHFFFAOYSA-N
XLogP-0.46
TPSA107.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(hydroxyamino)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[(hydroxyamino)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid (CID 141160868) is 3-[(hydroxyamino)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[(hydroxyamino)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[(hydroxyamino)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid is O=C(O)c1c[nH]c(=S)n(CNO)c1=O.
What is the InChIKey of 3-[(hydroxyamino)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
The InChIKey is SXEBBQPFNVJEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4S/c10-4-3(5(11)12)1-7-6(14)9(4)2-8-13/h1,8,13H,2H2,(H,7,14)(H,11,12).
What are the key properties of 3-[(hydroxyamino)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid?
3-[(hydroxyamino)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid has a molecular weight of 217.21 g/mol, XLogP of -0.46, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(hydroxyamino)methyl]-4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 141160868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).