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

C7H8N4OS — CID 10997923

IUPAC7-methyl-6-methylsulfanyl-3H-purin-2-one
SMILESCSc1nc(=O)[nH]c2ncn(C)c12
InChIInChI=1S/C7H8N4OS/c1-11-3-8-5-4(11)6(13-2)10-7(12)9-5/h3H,1-2H3,(H,9,10,12)
InChIKeyQCUHOIBFVGPLQM-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.38
Rot. Bonds1

About 7-methyl-6-methylsulfanyl-3H-purin-2-one

7-methyl-6-methylsulfanyl-3H-purin-2-one (PubChem CID 10997923) has the molecular formula C7H8N4OS and a molecular weight of 196.23 g/mol. Its IUPAC name is 7-methyl-6-methylsulfanyl-3H-purin-2-one.

Molecular Properties

Compound Name7-methyl-6-methylsulfanyl-3H-purin-2-one
PubChem CID10997923
Molecular FormulaC7H8N4OS
Molecular Weight196.23 g/mol
Exact Mass196.04
IUPAC Name7-methyl-6-methylsulfanyl-3H-purin-2-one
SMILESCSc1nc(=O)[nH]c2ncn(C)c12
InChIInChI=1S/C7H8N4OS/c1-11-3-8-5-4(11)6(13-2)10-7(12)9-5/h3H,1-2H3,(H,9,10,12)
InChIKeyQCUHOIBFVGPLQM-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 7-methyl-6-methylsulfanyl-3H-purin-2-one?
The IUPAC name of 7-methyl-6-methylsulfanyl-3H-purin-2-one (CID 10997923) is 7-methyl-6-methylsulfanyl-3H-purin-2-one.
What is the SMILES notation for 7-methyl-6-methylsulfanyl-3H-purin-2-one?
The canonical SMILES for 7-methyl-6-methylsulfanyl-3H-purin-2-one is CSc1nc(=O)[nH]c2ncn(C)c12.
What is the InChIKey of 7-methyl-6-methylsulfanyl-3H-purin-2-one?
The InChIKey is QCUHOIBFVGPLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS/c1-11-3-8-5-4(11)6(13-2)10-7(12)9-5/h3H,1-2H3,(H,9,10,12).
What are the key properties of 7-methyl-6-methylsulfanyl-3H-purin-2-one?
7-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 7-methyl-6-methylsulfanyl-3H-purin-2-one is sourced from PubChem (CID 10997923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).