3-methyl-8-methylsulfanyl-7H-purine-2,6-dione

C7H8N4O2S — CID 130009999

IUPAC3-methyl-8-methylsulfanyl-7H-purine-2,6-dione
SMILESCSc1nc2c([nH]1)c(=O)[nH]c(=O)n2C
InChIInChI=1S/C7H8N4O2S/c1-11-4-3(5(12)10-7(11)13)8-6(9-4)14-2/h1-2H3,(H,8,9)(H,10,12,13)
InChIKeyGXVVDSPVHBQDIA-UHFFFAOYSA-N
MW212.23 g/mol
LogP-0.33
Rot. Bonds1

About 3-methyl-8-methylsulfanyl-7H-purine-2,6-dione

3-methyl-8-methylsulfanyl-7H-purine-2,6-dione (PubChem CID 130009999) has the molecular formula C7H8N4O2S and a molecular weight of 212.23 g/mol. Its IUPAC name is 3-methyl-8-methylsulfanyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-methylsulfanyl-7H-purine-2,6-dione
PubChem CID130009999
Molecular FormulaC7H8N4O2S
Molecular Weight212.23 g/mol
Exact Mass212.04
IUPAC Name3-methyl-8-methylsulfanyl-7H-purine-2,6-dione
SMILESCSc1nc2c([nH]1)c(=O)[nH]c(=O)n2C
InChIInChI=1S/C7H8N4O2S/c1-11-4-3(5(12)10-7(11)13)8-6(9-4)14-2/h1-2H3,(H,8,9)(H,10,12,13)
InChIKeyGXVVDSPVHBQDIA-UHFFFAOYSA-N
XLogP-0.33
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione
CID 3103863
1-methyl-2,4,6-trioxo-5H-pteridine-7-carboxylic acid
CID 23422189
3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
CID 112569071
8-(furan-2-yl)-3-methyl-7H-purine-2,6-dione
CID 112569089
3-methyl-8-(1,3,5-trimethylpyrazol-4-yl)-7H-purine-2,6-dione
CID 115925707
methyl-(3-methyl-2,6-dioxo-7H-purin-8-yl)carbamic acid
CID 129250242
8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
8-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-7H-purine-2,6-dione
CID 112569040
8-(3-chloroprop-1-enyl)-3-methyl-7H-purine-2,6-dione
CID 169478060
3-methyl-8-piperidin-4-yl-7H-purine-2,6-dione
CID 82463934
3-methyl-8-morpholin-4-yl-7H-purine-2,6-dione
CID 840608
3-methyl-8-(3-sulfanylprop-1-ynyl)-7H-purine-2,6-dione
CID 169487336

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-methylsulfanyl-7H-purine-2,6-dione?
The IUPAC name of 3-methyl-8-methylsulfanyl-7H-purine-2,6-dione (CID 130009999) is 3-methyl-8-methylsulfanyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-methylsulfanyl-7H-purine-2,6-dione?
The canonical SMILES for 3-methyl-8-methylsulfanyl-7H-purine-2,6-dione is CSc1nc2c([nH]1)c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-8-methylsulfanyl-7H-purine-2,6-dione?
The InChIKey is GXVVDSPVHBQDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2S/c1-11-4-3(5(12)10-7(11)13)8-6(9-4)14-2/h1-2H3,(H,8,9)(H,10,12,13).
What are the key properties of 3-methyl-8-methylsulfanyl-7H-purine-2,6-dione?
3-methyl-8-methylsulfanyl-7H-purine-2,6-dione has a molecular weight of 212.23 g/mol, XLogP of -0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-methylsulfanyl-7H-purine-2,6-dione is sourced from PubChem (CID 130009999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).