2,6-bis(methylsulfanyl)-7,9-dihydropurin-8-one

C7H8N4OS2 — CID 135397791

IUPAC2,6-bis(methylsulfanyl)-7,9-dihydropurin-8-one
SMILESCSc1nc(SC)c2[nH]c(=O)[nH]c2n1
InChIInChI=1S/C7H8N4OS2/c1-13-5-3-4(9-6(12)8-3)10-7(11-5)14-2/h1-2H3,(H2,8,9,10,11,12)
InChIKeyFCYZEMBJGZTVBH-UHFFFAOYSA-N
MW228.30 g/mol
LogP1.09
Rot. Bonds2

About 2,6-bis(methylsulfanyl)-7,9-dihydropurin-8-one

2,6-bis(methylsulfanyl)-7,9-dihydropurin-8-one (PubChem CID 135397791) has the molecular formula C7H8N4OS2 and a molecular weight of 228.30 g/mol. Its IUPAC name is 2,6-bis(methylsulfanyl)-7,9-dihydropurin-8-one.

Molecular Properties

Compound Name2,6-bis(methylsulfanyl)-7,9-dihydropurin-8-one
PubChem CID135397791
Molecular FormulaC7H8N4OS2
Molecular Weight228.30 g/mol
Exact Mass228.01
IUPAC Name2,6-bis(methylsulfanyl)-7,9-dihydropurin-8-one
SMILESCSc1nc(SC)c2[nH]c(=O)[nH]c2n1
InChIInChI=1S/C7H8N4OS2/c1-13-5-3-4(9-6(12)8-3)10-7(11-5)14-2/h1-2H3,(H2,8,9,10,11,12)
InChIKeyFCYZEMBJGZTVBH-UHFFFAOYSA-N
XLogP1.09
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,6-bis(methylsulfanyl)-7,9-dihydropurin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(methylsulfanyl)-7,9-dihydropurin-8-one?
The IUPAC name of 2,6-bis(methylsulfanyl)-7,9-dihydropurin-8-one (CID 135397791) is 2,6-bis(methylsulfanyl)-7,9-dihydropurin-8-one.
What is the SMILES notation for 2,6-bis(methylsulfanyl)-7,9-dihydropurin-8-one?
The canonical SMILES for 2,6-bis(methylsulfanyl)-7,9-dihydropurin-8-one is CSc1nc(SC)c2[nH]c(=O)[nH]c2n1.
What is the InChIKey of 2,6-bis(methylsulfanyl)-7,9-dihydropurin-8-one?
The InChIKey is FCYZEMBJGZTVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4OS2/c1-13-5-3-4(9-6(12)8-3)10-7(11-5)14-2/h1-2H3,(H2,8,9,10,11,12).
What are the key properties of 2,6-bis(methylsulfanyl)-7,9-dihydropurin-8-one?
2,6-bis(methylsulfanyl)-7,9-dihydropurin-8-one has a molecular weight of 228.30 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(methylsulfanyl)-7,9-dihydropurin-8-one is sourced from PubChem (CID 135397791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).