4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoic acid

C9H11N3O2S2 — CID 57159878

IUPAC4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoic acid
SMILESCSc1cc(N)nc(SCC=CC(=O)O)n1
InChIInChI=1S/C9H11N3O2S2/c1-15-7-5-6(10)11-9(12-7)16-4-2-3-8(13)14/h2-3,5H,4H2,1H3,(H,13,14)(H2,10,11,12)
InChIKeyGXELBZIHJUANAU-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.51
Rot. Bonds5

About 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoic acid

4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoic acid (PubChem CID 57159878) has the molecular formula C9H11N3O2S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoic acid
PubChem CID57159878
Molecular FormulaC9H11N3O2S2
Molecular Weight257.34 g/mol
Exact Mass257.03
IUPAC Name4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoic acid
SMILESCSc1cc(N)nc(SCC=CC(=O)O)n1
InChIInChI=1S/C9H11N3O2S2/c1-15-7-5-6(10)11-9(12-7)16-4-2-3-8(13)14/h2-3,5H,4H2,1H3,(H,13,14)(H2,10,11,12)
InChIKeyGXELBZIHJUANAU-UHFFFAOYSA-N
XLogP1.51
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoic acid?
The IUPAC name of 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoic acid (CID 57159878) is 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoic acid.
What is the SMILES notation for 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoic acid?
The canonical SMILES for 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoic acid is CSc1cc(N)nc(SCC=CC(=O)O)n1.
What is the InChIKey of 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoic acid?
The InChIKey is GXELBZIHJUANAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S2/c1-15-7-5-6(10)11-9(12-7)16-4-2-3-8(13)14/h2-3,5H,4H2,1H3,(H,13,14)(H2,10,11,12).
What are the key properties of 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoic acid?
4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoic acid has a molecular weight of 257.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-6-methylsulfanylpyrimidin-2-yl)sulfanylbut-2-enoic acid is sourced from PubChem (CID 57159878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).