pyrimidine-2,4,5-trisulfonic acid

C4H4N2O9S3 — CID 87084306

IUPACpyrimidine-2,4,5-trisulfonic acid
SMILESO=S(=O)(O)c1ncc(S(=O)(=O)O)c(S(=O)(=O)O)n1
InChIInChI=1S/C4H4N2O9S3/c7-16(8,9)2-1-5-4(18(13,14)15)6-3(2)17(10,11)12/h1H,(H,7,8,9)(H,10,11,12)(H,13,14,15)
InChIKeyFGMNXIKWGTXREE-UHFFFAOYSA-N
MW320.28 g/mol
LogP-1.78
Rot. Bonds3

About pyrimidine-2,4,5-trisulfonic acid

pyrimidine-2,4,5-trisulfonic acid (PubChem CID 87084306) has the molecular formula C4H4N2O9S3 and a molecular weight of 320.28 g/mol. Its IUPAC name is pyrimidine-2,4,5-trisulfonic acid.

Molecular Properties

Compound Namepyrimidine-2,4,5-trisulfonic acid
PubChem CID87084306
Molecular FormulaC4H4N2O9S3
Molecular Weight320.28 g/mol
Exact Mass319.91
IUPAC Namepyrimidine-2,4,5-trisulfonic acid
SMILESO=S(=O)(O)c1ncc(S(=O)(=O)O)c(S(=O)(=O)O)n1
InChIInChI=1S/C4H4N2O9S3/c7-16(8,9)2-1-5-4(18(13,14)15)6-3(2)17(10,11)12/h1H,(H,7,8,9)(H,10,11,12)(H,13,14,15)
InChIKeyFGMNXIKWGTXREE-UHFFFAOYSA-N
XLogP-1.78
TPSA188.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze pyrimidine-2,4,5-trisulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pyrimidine-2,4,5-trisulfonic acid?
The IUPAC name of pyrimidine-2,4,5-trisulfonic acid (CID 87084306) is pyrimidine-2,4,5-trisulfonic acid.
What is the SMILES notation for pyrimidine-2,4,5-trisulfonic acid?
The canonical SMILES for pyrimidine-2,4,5-trisulfonic acid is O=S(=O)(O)c1ncc(S(=O)(=O)O)c(S(=O)(=O)O)n1.
What is the InChIKey of pyrimidine-2,4,5-trisulfonic acid?
The InChIKey is FGMNXIKWGTXREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O9S3/c7-16(8,9)2-1-5-4(18(13,14)15)6-3(2)17(10,11)12/h1H,(H,7,8,9)(H,10,11,12)(H,13,14,15).
What are the key properties of pyrimidine-2,4,5-trisulfonic acid?
pyrimidine-2,4,5-trisulfonic acid has a molecular weight of 320.28 g/mol, XLogP of -1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidine-2,4,5-trisulfonic acid is sourced from PubChem (CID 87084306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).