2-methylsulfanyl-1,7-dihydropurin-6-one

C6H6N4OS — CID 135421863

IUPAC2-methylsulfanyl-1,7-dihydropurin-6-one
SMILESCSc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C6H6N4OS/c1-12-6-9-4-3(5(11)10-6)7-2-8-4/h2H,1H3,(H2,7,8,9,10,11)
InChIKeyOTLARBCFYJPBDK-UHFFFAOYSA-N
MW182.21 g/mol
LogP0.37
Rot. Bonds1

About 2-methylsulfanyl-1,7-dihydropurin-6-one

2-methylsulfanyl-1,7-dihydropurin-6-one (PubChem CID 135421863) has the molecular formula C6H6N4OS and a molecular weight of 182.21 g/mol. Its IUPAC name is 2-methylsulfanyl-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-methylsulfanyl-1,7-dihydropurin-6-one
PubChem CID135421863
Molecular FormulaC6H6N4OS
Molecular Weight182.21 g/mol
Exact Mass182.03
IUPAC Name2-methylsulfanyl-1,7-dihydropurin-6-one
SMILESCSc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C6H6N4OS/c1-12-6-9-4-3(5(11)10-6)7-2-8-4/h2H,1H3,(H2,7,8,9,10,11)
InChIKeyOTLARBCFYJPBDK-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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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1,7-dihydropurin-6-one?
The IUPAC name of 2-methylsulfanyl-1,7-dihydropurin-6-one (CID 135421863) is 2-methylsulfanyl-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-methylsulfanyl-1,7-dihydropurin-6-one?
The canonical SMILES for 2-methylsulfanyl-1,7-dihydropurin-6-one is CSc1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-1,7-dihydropurin-6-one?
The InChIKey is OTLARBCFYJPBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4OS/c1-12-6-9-4-3(5(11)10-6)7-2-8-4/h2H,1H3,(H2,7,8,9,10,11).
What are the key properties of 2-methylsulfanyl-1,7-dihydropurin-6-one?
2-methylsulfanyl-1,7-dihydropurin-6-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 2-methylsulfanyl-1,7-dihydropurin-6-one is sourced from PubChem (CID 135421863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).