6-oxo-5-sulfanyl-1H-pyrimidine-2-carboxylic acid

C5H4N2O3S — CID 68571364

IUPAC6-oxo-5-sulfanyl-1H-pyrimidine-2-carboxylic acid
SMILESO=C(O)c1ncc(S)c(=O)[nH]1
InChIInChI=1S/C5H4N2O3S/c8-4-2(11)1-6-3(7-4)5(9)10/h1,11H,(H,9,10)(H,6,7,8)
InChIKeyYEYXZRLTVAMEMQ-UHFFFAOYSA-N
MW172.16 g/mol
LogP-0.24
Rot. Bonds1

About 6-oxo-5-sulfanyl-1H-pyrimidine-2-carboxylic acid

6-oxo-5-sulfanyl-1H-pyrimidine-2-carboxylic acid (PubChem CID 68571364) has the molecular formula C5H4N2O3S and a molecular weight of 172.16 g/mol. Its IUPAC name is 6-oxo-5-sulfanyl-1H-pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name6-oxo-5-sulfanyl-1H-pyrimidine-2-carboxylic acid
PubChem CID68571364
Molecular FormulaC5H4N2O3S
Molecular Weight172.16 g/mol
Exact Mass171.99
IUPAC Name6-oxo-5-sulfanyl-1H-pyrimidine-2-carboxylic acid
SMILESO=C(O)c1ncc(S)c(=O)[nH]1
InChIInChI=1S/C5H4N2O3S/c8-4-2(11)1-6-3(7-4)5(9)10/h1,11H,(H,9,10)(H,6,7,8)
InChIKeyYEYXZRLTVAMEMQ-UHFFFAOYSA-N
XLogP-0.24
TPSA83.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-oxo-1H-pyrimidine-2-carboxylic acid
CID 18327799
4,5-Dihydroxypyrimidine carboxylic acid
CID 69590451
5-fluoro-6-oxo-1H-pyrimidine-2-carboxylic acid
CID 84038680
5-methylsulfanyl-6-oxo-1H-pyrimidine-2-carboxylic acid
CID 70474113
5-amino-6-oxo-1H-pyrimidine-2-carboxylic acid
CID 154310576
5-iodo-6-oxo-1H-pyrimidine-2-carboxylic acid
CID 166648433
azane;6-oxo-1H-pyrimidine-2-carboxylic acid
CID 176188283

Frequently Asked Questions

What is the IUPAC name of 6-oxo-5-sulfanyl-1H-pyrimidine-2-carboxylic acid?
The IUPAC name of 6-oxo-5-sulfanyl-1H-pyrimidine-2-carboxylic acid (CID 68571364) is 6-oxo-5-sulfanyl-1H-pyrimidine-2-carboxylic acid.
What is the SMILES notation for 6-oxo-5-sulfanyl-1H-pyrimidine-2-carboxylic acid?
The canonical SMILES for 6-oxo-5-sulfanyl-1H-pyrimidine-2-carboxylic acid is O=C(O)c1ncc(S)c(=O)[nH]1.
What is the InChIKey of 6-oxo-5-sulfanyl-1H-pyrimidine-2-carboxylic acid?
The InChIKey is YEYXZRLTVAMEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O3S/c8-4-2(11)1-6-3(7-4)5(9)10/h1,11H,(H,9,10)(H,6,7,8).
What are the key properties of 6-oxo-5-sulfanyl-1H-pyrimidine-2-carboxylic acid?
6-oxo-5-sulfanyl-1H-pyrimidine-2-carboxylic acid has a molecular weight of 172.16 g/mol, XLogP of -0.24, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-5-sulfanyl-1H-pyrimidine-2-carboxylic acid is sourced from PubChem (CID 68571364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).