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

C6H6N4OS — CID 10352318

IUPAC6-methylsulfanyl-7,9-dihydropurin-8-one
SMILESCSc1ncnc2[nH]c(=O)[nH]c12
InChIInChI=1S/C6H6N4OS/c1-12-5-3-4(7-2-8-5)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)
InChIKeyVJKDXUONBCRZAO-UHFFFAOYSA-N
MW182.21 g/mol
LogP0.37
Rot. Bonds1

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

6-methylsulfanyl-7,9-dihydropurin-8-one (PubChem CID 10352318) has the molecular formula C6H6N4OS and a molecular weight of 182.21 g/mol. Its IUPAC name is 6-methylsulfanyl-7,9-dihydropurin-8-one.

Molecular Properties

Compound Name6-methylsulfanyl-7,9-dihydropurin-8-one
PubChem CID10352318
Molecular FormulaC6H6N4OS
Molecular Weight182.21 g/mol
Exact Mass182.03
IUPAC Name6-methylsulfanyl-7,9-dihydropurin-8-one
SMILESCSc1ncnc2[nH]c(=O)[nH]c12
InChIInChI=1S/C6H6N4OS/c1-12-5-3-4(7-2-8-5)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11)
InChIKeyVJKDXUONBCRZAO-UHFFFAOYSA-N
XLogP0.37
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.21
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-Hydroxyadenine
CID 5355054
6-Methylsulfanyl-2-methylsulfonyl-7,9-dihydropurin-8-one
CID 5355087
6-Methylsulfanyl-7,9-dihydropurine-8-thione
CID 3792394
2-Amino-6-methylsulfanyl-7,9-dihydropurine-8-thione
CID 5355427
6-Methylsulfinyl-8-hydroxypurine
CID 119090276
6-Methylthio-7,9-dimethylpurinium iodide
CID 129782072
2,6-Bis(methylthio)-7h-purin-8(9h)-one
CID 135397791
9-Methyl-2,6-bis(methylthio)-7,9-dihydro-8h-purine-8-thione
CID 135397795
2,6-Bis(ethylthio)-7h-purin-8(9h)-one
CID 135397802
2,6-Bis(propylthio)-7h-purin-8(9h)-one
CID 135397809
2,6-Bis(isobutylthio)-7h-purin-8(9h)-one
CID 135397816
6-(Methylsulfanyl)pyrimidine-4,5-diamine
CID 248028

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-7,9-dihydropurin-8-one?
The IUPAC name of 6-methylsulfanyl-7,9-dihydropurin-8-one (CID 10352318) is 6-methylsulfanyl-7,9-dihydropurin-8-one.
What is the SMILES notation for 6-methylsulfanyl-7,9-dihydropurin-8-one?
The canonical SMILES for 6-methylsulfanyl-7,9-dihydropurin-8-one is CSc1ncnc2[nH]c(=O)[nH]c12.
What is the InChIKey of 6-methylsulfanyl-7,9-dihydropurin-8-one?
The InChIKey is VJKDXUONBCRZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4OS/c1-12-5-3-4(7-2-8-5)10-6(11)9-3/h2H,1H3,(H2,7,8,9,10,11).
What are the key properties of 6-methylsulfanyl-7,9-dihydropurin-8-one?
6-methylsulfanyl-7,9-dihydropurin-8-one has a molecular weight of 182.21 g/mol, XLogP of 0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-7,9-dihydropurin-8-one is sourced from PubChem (CID 10352318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).