3-hydroxy-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C8H6N2O5S — CID 134815905

IUPAC3-hydroxy-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2[nH]c(=O)n(O)c(=O)c12
InChIInChI=1S/C8H6N2O5S/c1-2-3-5(16-4(2)7(12)13)9-8(14)10(15)6(3)11/h15H,1H3,(H,9,14)(H,12,13)
InChIKeyYFJJZXZGDJNDNJ-UHFFFAOYSA-N
MW242.21 g/mol
LogP-0.00
Rot. Bonds1

About 3-hydroxy-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid

3-hydroxy-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 134815905) has the molecular formula C8H6N2O5S and a molecular weight of 242.21 g/mol. Its IUPAC name is 3-hydroxy-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID134815905
Molecular FormulaC8H6N2O5S
Molecular Weight242.21 g/mol
Exact Mass242.00
IUPAC Name3-hydroxy-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2[nH]c(=O)n(O)c(=O)c12
InChIInChI=1S/C8H6N2O5S/c1-2-3-5(16-4(2)7(12)13)9-8(14)10(15)6(3)11/h15H,1H3,(H,9,14)(H,12,13)
InChIKeyYFJJZXZGDJNDNJ-UHFFFAOYSA-N
XLogP-0.00
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.21
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-hydroxy-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 134815905) is 3-hydroxy-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-hydroxy-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-hydroxy-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2[nH]c(=O)n(O)c(=O)c12.
What is the InChIKey of 3-hydroxy-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is YFJJZXZGDJNDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O5S/c1-2-3-5(16-4(2)7(12)13)9-8(14)10(15)6(3)11/h15H,1H3,(H,9,14)(H,12,13).
What are the key properties of 3-hydroxy-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
3-hydroxy-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 242.21 g/mol, XLogP of -0.00, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 134815905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).