2-methylsulfanyl-7,9-dihydro-1H-purine-6,8-dione

C6H6N4O2S — CID 135431309

IUPAC2-methylsulfanyl-7,9-dihydro-1H-purine-6,8-dione
SMILESCSc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C6H6N4O2S/c1-13-6-9-3-2(4(11)10-6)7-5(12)8-3/h1H3,(H3,7,8,9,10,11,12)
InChIKeyABNKHLJAVYVWBF-UHFFFAOYSA-N
MW198.21 g/mol
LogP-0.34
Rot. Bonds1

About 2-methylsulfanyl-7,9-dihydro-1H-purine-6,8-dione

2-methylsulfanyl-7,9-dihydro-1H-purine-6,8-dione (PubChem CID 135431309) has the molecular formula C6H6N4O2S and a molecular weight of 198.21 g/mol. Its IUPAC name is 2-methylsulfanyl-7,9-dihydro-1H-purine-6,8-dione.

Molecular Properties

Compound Name2-methylsulfanyl-7,9-dihydro-1H-purine-6,8-dione
PubChem CID135431309
Molecular FormulaC6H6N4O2S
Molecular Weight198.21 g/mol
Exact Mass198.02
IUPAC Name2-methylsulfanyl-7,9-dihydro-1H-purine-6,8-dione
SMILESCSc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1
InChIInChI=1S/C6H6N4O2S/c1-13-6-9-3-2(4(11)10-6)7-5(12)8-3/h1H3,(H3,7,8,9,10,11,12)
InChIKeyABNKHLJAVYVWBF-UHFFFAOYSA-N
XLogP-0.34
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.21
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-methylsulfanyl-7,9-dihydro-1H-purine-6,8-dione 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-methylsulfanyl-7,9-dihydro-1H-purine-6,8-dione?
The IUPAC name of 2-methylsulfanyl-7,9-dihydro-1H-purine-6,8-dione (CID 135431309) is 2-methylsulfanyl-7,9-dihydro-1H-purine-6,8-dione.
What is the SMILES notation for 2-methylsulfanyl-7,9-dihydro-1H-purine-6,8-dione?
The canonical SMILES for 2-methylsulfanyl-7,9-dihydro-1H-purine-6,8-dione is CSc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-7,9-dihydro-1H-purine-6,8-dione?
The InChIKey is ABNKHLJAVYVWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O2S/c1-13-6-9-3-2(4(11)10-6)7-5(12)8-3/h1H3,(H3,7,8,9,10,11,12).
What are the key properties of 2-methylsulfanyl-7,9-dihydro-1H-purine-6,8-dione?
2-methylsulfanyl-7,9-dihydro-1H-purine-6,8-dione has a molecular weight of 198.21 g/mol, XLogP of -0.34, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-7,9-dihydro-1H-purine-6,8-dione is sourced from PubChem (CID 135431309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).