6-methylsulfinyl-7,9-dihydropurin-8-one

C6H6N4O2S — CID 119090276

IUPAC6-methylsulfinyl-7,9-dihydropurin-8-one
SMILESCS(=O)c1ncnc2[nH]c(=O)[nH]c12
InChIInChI=1S/C6H6N4O2S/c1-13(12)5-3-4(7-2-8-5)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)
InChIKeyIQXANHMUTLUFPS-UHFFFAOYSA-N
MW198.21 g/mol
LogP-0.62
Rot. Bonds1

About 6-methylsulfinyl-7,9-dihydropurin-8-one

6-methylsulfinyl-7,9-dihydropurin-8-one (PubChem CID 119090276) has the molecular formula C6H6N4O2S and a molecular weight of 198.21 g/mol. Its IUPAC name is 6-methylsulfinyl-7,9-dihydropurin-8-one.

Molecular Properties

Compound Name6-methylsulfinyl-7,9-dihydropurin-8-one
PubChem CID119090276
Molecular FormulaC6H6N4O2S
Molecular Weight198.21 g/mol
Exact Mass198.02
IUPAC Name6-methylsulfinyl-7,9-dihydropurin-8-one
SMILESCS(=O)c1ncnc2[nH]c(=O)[nH]c12
InChIInChI=1S/C6H6N4O2S/c1-13(12)5-3-4(7-2-8-5)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)
InChIKeyIQXANHMUTLUFPS-UHFFFAOYSA-N
XLogP-0.62
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfinyl-7,9-dihydropurin-8-one?
The IUPAC name of 6-methylsulfinyl-7,9-dihydropurin-8-one (CID 119090276) is 6-methylsulfinyl-7,9-dihydropurin-8-one.
What is the SMILES notation for 6-methylsulfinyl-7,9-dihydropurin-8-one?
The canonical SMILES for 6-methylsulfinyl-7,9-dihydropurin-8-one is CS(=O)c1ncnc2[nH]c(=O)[nH]c12.
What is the InChIKey of 6-methylsulfinyl-7,9-dihydropurin-8-one?
The InChIKey is IQXANHMUTLUFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2S/c1-13(12)5-3-4(7-2-8-5)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11).
What are the key properties of 6-methylsulfinyl-7,9-dihydropurin-8-one?
6-methylsulfinyl-7,9-dihydropurin-8-one has a molecular weight of 198.21 g/mol, XLogP of -0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfinyl-7,9-dihydropurin-8-one is sourced from PubChem (CID 119090276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).