3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrazine-2-carboxylic acid

C9H8N6O2S — CID 62702471

IUPAC3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrazine-2-carboxylic acid
SMILESNc1cc(N)nc(Sc2nccnc2C(=O)O)n1
InChIInChI=1S/C9H8N6O2S/c10-4-3-5(11)15-9(14-4)18-7-6(8(16)17)12-1-2-13-7/h1-3H,(H,16,17)(H4,10,11,14,15)
InChIKeyYPZIMPMXUPKBSC-UHFFFAOYSA-N
MW264.27 g/mol
LogP0.28
Rot. Bonds3

About 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrazine-2-carboxylic acid

3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrazine-2-carboxylic acid (PubChem CID 62702471) has the molecular formula C9H8N6O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrazine-2-carboxylic acid
PubChem CID62702471
Molecular FormulaC9H8N6O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC Name3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrazine-2-carboxylic acid
SMILESNc1cc(N)nc(Sc2nccnc2C(=O)O)n1
InChIInChI=1S/C9H8N6O2S/c10-4-3-5(11)15-9(14-4)18-7-6(8(16)17)12-1-2-13-7/h1-3H,(H,16,17)(H4,10,11,14,15)
InChIKeyYPZIMPMXUPKBSC-UHFFFAOYSA-N
XLogP0.28
TPSA140.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrazine-2-carboxylic 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 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrazine-2-carboxylic acid?
The IUPAC name of 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrazine-2-carboxylic acid (CID 62702471) is 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrazine-2-carboxylic acid?
The canonical SMILES for 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrazine-2-carboxylic acid is Nc1cc(N)nc(Sc2nccnc2C(=O)O)n1.
What is the InChIKey of 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrazine-2-carboxylic acid?
The InChIKey is YPZIMPMXUPKBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O2S/c10-4-3-5(11)15-9(14-4)18-7-6(8(16)17)12-1-2-13-7/h1-3H,(H,16,17)(H4,10,11,14,15).
What are the key properties of 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrazine-2-carboxylic acid?
3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrazine-2-carboxylic acid has a molecular weight of 264.27 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diaminopyrimidin-2-yl)sulfanylpyrazine-2-carboxylic acid is sourced from PubChem (CID 62702471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).