sodium 4-hydroxy-6-oxo-1H-pyrimidine-2-thiolate

C4H3N2NaO2S — CID 56926523

IUPACsodium 4-hydroxy-6-oxo-1H-pyrimidine-2-thiolate
SMILESO=c1cc(O)nc([S-])[nH]1.[Na+]
InChIInChI=1S/C4H4N2O2S.Na/c7-2-1-3(8)6-4(9)5-2;/h1H,(H3,5,6,7,8,9);/q;+1/p-1
InChIKeyYAPBKIOWSSHYFL-UHFFFAOYSA-M
MW166.14 g/mol
LogP-3.61
Rot. Bonds

About sodium 4-hydroxy-6-oxo-1H-pyrimidine-2-thiolate

sodium 4-hydroxy-6-oxo-1H-pyrimidine-2-thiolate (PubChem CID 56926523) has the molecular formula C4H3N2NaO2S and a molecular weight of 166.14 g/mol. Its IUPAC name is sodium 4-hydroxy-6-oxo-1H-pyrimidine-2-thiolate.

Molecular Properties

Compound Namesodium 4-hydroxy-6-oxo-1H-pyrimidine-2-thiolate
PubChem CID56926523
Molecular FormulaC4H3N2NaO2S
Molecular Weight166.14 g/mol
Exact Mass165.98
IUPAC Namesodium 4-hydroxy-6-oxo-1H-pyrimidine-2-thiolate
SMILESO=c1cc(O)nc([S-])[nH]1.[Na+]
InChIInChI=1S/C4H4N2O2S.Na/c7-2-1-3(8)6-4(9)5-2;/h1H,(H3,5,6,7,8,9);/q;+1/p-1
InChIKeyYAPBKIOWSSHYFL-UHFFFAOYSA-M
XLogP-3.61
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.14
LogP ≤ 5-3.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxy-6-oxo-1H-pyrimidine-2-thiolate?
The IUPAC name of sodium 4-hydroxy-6-oxo-1H-pyrimidine-2-thiolate (CID 56926523) is sodium 4-hydroxy-6-oxo-1H-pyrimidine-2-thiolate.
What is the SMILES notation for sodium 4-hydroxy-6-oxo-1H-pyrimidine-2-thiolate?
The canonical SMILES for sodium 4-hydroxy-6-oxo-1H-pyrimidine-2-thiolate is O=c1cc(O)nc([S-])[nH]1.[Na+].
What is the InChIKey of sodium 4-hydroxy-6-oxo-1H-pyrimidine-2-thiolate?
The InChIKey is YAPBKIOWSSHYFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4N2O2S.Na/c7-2-1-3(8)6-4(9)5-2;/h1H,(H3,5,6,7,8,9);/q;+1/p-1.
What are the key properties of sodium 4-hydroxy-6-oxo-1H-pyrimidine-2-thiolate?
sodium 4-hydroxy-6-oxo-1H-pyrimidine-2-thiolate has a molecular weight of 166.14 g/mol, XLogP of -3.61, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxy-6-oxo-1H-pyrimidine-2-thiolate is sourced from PubChem (CID 56926523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).