methyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate

C9H13N3O2S2 — CID 80885615

IUPACmethyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(N)nc(SC)n1
InChIInChI=1S/C9H13N3O2S2/c1-14-8(13)3-4-16-7-5-6(10)11-9(12-7)15-2/h5H,3-4H2,1-2H3,(H2,10,11,12)
InChIKeyDEKJYXIJBLDJHO-UHFFFAOYSA-N
MW259.36 g/mol
LogP1.44
Rot. Bonds5

About methyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate

methyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate (PubChem CID 80885615) has the molecular formula C9H13N3O2S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is methyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate
PubChem CID80885615
Molecular FormulaC9H13N3O2S2
Molecular Weight259.36 g/mol
Exact Mass259.04
IUPAC Namemethyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1cc(N)nc(SC)n1
InChIInChI=1S/C9H13N3O2S2/c1-14-8(13)3-4-16-7-5-6(10)11-9(12-7)15-2/h5H,3-4H2,1-2H3,(H2,10,11,12)
InChIKeyDEKJYXIJBLDJHO-UHFFFAOYSA-N
XLogP1.44
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate (CID 80885615) is methyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate is COC(=O)CCSc1cc(N)nc(SC)n1.
What is the InChIKey of methyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is DEKJYXIJBLDJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S2/c1-14-8(13)3-4-16-7-5-6(10)11-9(12-7)15-2/h5H,3-4H2,1-2H3,(H2,10,11,12).
What are the key properties of methyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate?
methyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 259.36 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-amino-2-methylsulfanylpyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 80885615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).