9-methyl-6-methylsulfanyl-3H-purin-2-one

C7H8N4OS — CID 71360533

IUPAC9-methyl-6-methylsulfanyl-3H-purin-2-one
SMILESCSc1nc(=O)[nH]c2c1ncn2C
InChIInChI=1S/C7H8N4OS/c1-11-3-8-4-5(11)9-7(12)10-6(4)13-2/h3H,1-2H3,(H,9,10,12)
InChIKeyMWWAVCLYIGGVQM-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.38
Rot. Bonds1

About 9-methyl-6-methylsulfanyl-3H-purin-2-one

9-methyl-6-methylsulfanyl-3H-purin-2-one (PubChem CID 71360533) has the molecular formula C7H8N4OS and a molecular weight of 196.23 g/mol. Its IUPAC name is 9-methyl-6-methylsulfanyl-3H-purin-2-one.

Molecular Properties

Compound Name9-methyl-6-methylsulfanyl-3H-purin-2-one
PubChem CID71360533
Molecular FormulaC7H8N4OS
Molecular Weight196.23 g/mol
Exact Mass196.04
IUPAC Name9-methyl-6-methylsulfanyl-3H-purin-2-one
SMILESCSc1nc(=O)[nH]c2c1ncn2C
InChIInChI=1S/C7H8N4OS/c1-11-3-8-4-5(11)9-7(12)10-6(4)13-2/h3H,1-2H3,(H,9,10,12)
InChIKeyMWWAVCLYIGGVQM-UHFFFAOYSA-N
XLogP0.38
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-6-methylsulfanyl-3H-purin-2-one?
The IUPAC name of 9-methyl-6-methylsulfanyl-3H-purin-2-one (CID 71360533) is 9-methyl-6-methylsulfanyl-3H-purin-2-one.
What is the SMILES notation for 9-methyl-6-methylsulfanyl-3H-purin-2-one?
The canonical SMILES for 9-methyl-6-methylsulfanyl-3H-purin-2-one is CSc1nc(=O)[nH]c2c1ncn2C.
What is the InChIKey of 9-methyl-6-methylsulfanyl-3H-purin-2-one?
The InChIKey is MWWAVCLYIGGVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS/c1-11-3-8-4-5(11)9-7(12)10-6(4)13-2/h3H,1-2H3,(H,9,10,12).
What are the key properties of 9-methyl-6-methylsulfanyl-3H-purin-2-one?
9-methyl-6-methylsulfanyl-3H-purin-2-one has a molecular weight of 196.23 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6-methylsulfanyl-3H-purin-2-one is sourced from PubChem (CID 71360533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).