3-methyl-7-(2-methylprop-2-enyl)-8-methylsulfanylpurine-2,6-dione

C11H14N4O2S — CID 776774

IUPAC3-methyl-7-(2-methylprop-2-enyl)-8-methylsulfanylpurine-2,6-dione
SMILESC=C(C)Cn1c(SC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C11H14N4O2S/c1-6(2)5-15-7-8(12-11(15)18-4)14(3)10(17)13-9(7)16/h1,5H2,2-4H3,(H,13,16,17)
InChIKeyZWERDOAUJRMJAZ-UHFFFAOYSA-N
MW266.33 g/mol
LogP0.72
Rot. Bonds3

About 3-methyl-7-(2-methylprop-2-enyl)-8-methylsulfanylpurine-2,6-dione

3-methyl-7-(2-methylprop-2-enyl)-8-methylsulfanylpurine-2,6-dione (PubChem CID 776774) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 3-methyl-7-(2-methylprop-2-enyl)-8-methylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(2-methylprop-2-enyl)-8-methylsulfanylpurine-2,6-dione
PubChem CID776774
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name3-methyl-7-(2-methylprop-2-enyl)-8-methylsulfanylpurine-2,6-dione
SMILESC=C(C)Cn1c(SC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C11H14N4O2S/c1-6(2)5-15-7-8(12-11(15)18-4)14(3)10(17)13-9(7)16/h1,5H2,2-4H3,(H,13,16,17)
InChIKeyZWERDOAUJRMJAZ-UHFFFAOYSA-N
XLogP0.72
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-7-(2-methylprop-2-enyl)-8-(2-methylprop-2-enylsulfanyl)purine-2,6-dione
CID 776792
8-amino-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 776805
methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 3481736
8-(azepan-1-yl)-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 741827
8-[(2E)-2-butan-2-ylidenehydrazinyl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 5405473
3-methyl-7-(2-methylprop-2-enyl)-8-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione
CID 7006423
3-methyl-7-(2-methylprop-2-enyl)-8-[[(1S,5R)-3,3,5-trimethylcyclohexyl]amino]purine-2,6-dione
CID 7006425
7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 677004
8-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
CID 986786
3-methyl-7-(2-methylprop-2-enyl)-8-sulfanylidene-9H-purine-2,6-dione
CID 776773
ethyl (2S)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594254
ethyl (2R)-2-[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 40594249

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-methylprop-2-enyl)-8-methylsulfanylpurine-2,6-dione?
The IUPAC name of 3-methyl-7-(2-methylprop-2-enyl)-8-methylsulfanylpurine-2,6-dione (CID 776774) is 3-methyl-7-(2-methylprop-2-enyl)-8-methylsulfanylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(2-methylprop-2-enyl)-8-methylsulfanylpurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(2-methylprop-2-enyl)-8-methylsulfanylpurine-2,6-dione is C=C(C)Cn1c(SC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-7-(2-methylprop-2-enyl)-8-methylsulfanylpurine-2,6-dione?
The InChIKey is ZWERDOAUJRMJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-6(2)5-15-7-8(12-11(15)18-4)14(3)10(17)13-9(7)16/h1,5H2,2-4H3,(H,13,16,17).
What are the key properties of 3-methyl-7-(2-methylprop-2-enyl)-8-methylsulfanylpurine-2,6-dione?
3-methyl-7-(2-methylprop-2-enyl)-8-methylsulfanylpurine-2,6-dione has a molecular weight of 266.33 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-methylprop-2-enyl)-8-methylsulfanylpurine-2,6-dione is sourced from PubChem (CID 776774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).