2-(6-amino-2-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid

C8H11N3O2S2 — CID 53215155

IUPAC2-(6-amino-2-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid
SMILESCCSc1nc(N)cc(SCC(=O)O)n1
InChIInChI=1S/C8H11N3O2S2/c1-2-14-8-10-5(9)3-6(11-8)15-4-7(12)13/h3H,2,4H2,1H3,(H,12,13)(H2,9,10,11)
InChIKeyZVOSFHURCQCDGH-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.35
Rot. Bonds5

About 2-(6-amino-2-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid

2-(6-amino-2-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid (PubChem CID 53215155) has the molecular formula C8H11N3O2S2 and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-(6-amino-2-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(6-amino-2-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid
PubChem CID53215155
Molecular FormulaC8H11N3O2S2
Molecular Weight245.33 g/mol
Exact Mass245.03
IUPAC Name2-(6-amino-2-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid
SMILESCCSc1nc(N)cc(SCC(=O)O)n1
InChIInChI=1S/C8H11N3O2S2/c1-2-14-8-10-5(9)3-6(11-8)15-4-7(12)13/h3H,2,4H2,1H3,(H,12,13)(H2,9,10,11)
InChIKeyZVOSFHURCQCDGH-UHFFFAOYSA-N
XLogP1.35
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(6-amino-2-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid (CID 53215155) is 2-(6-amino-2-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(6-amino-2-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(6-amino-2-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid is CCSc1nc(N)cc(SCC(=O)O)n1.
What is the InChIKey of 2-(6-amino-2-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid?
The InChIKey is ZVOSFHURCQCDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S2/c1-2-14-8-10-5(9)3-6(11-8)15-4-7(12)13/h3H,2,4H2,1H3,(H,12,13)(H2,9,10,11).
What are the key properties of 2-(6-amino-2-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid?
2-(6-amino-2-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid has a molecular weight of 245.33 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2-ethylsulfanylpyrimidin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 53215155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).