7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione

C11H16N4O2S — CID 677004

IUPAC7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
SMILESCCn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C11H16N4O2S/c1-5-15-7-8(12-11(15)18-6(2)3)14(4)10(17)13-9(7)16/h6H,5H2,1-4H3,(H,13,16,17)
InChIKeyROGAFFXKZCRIBW-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.94
Rot. Bonds3

About 7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione

7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione (PubChem CID 677004) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
PubChem CID677004
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
SMILESCCn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C11H16N4O2S/c1-5-15-7-8(12-11(15)18-6(2)3)14(4)10(17)13-9(7)16/h6H,5H2,1-4H3,(H,13,16,17)
InChIKeyROGAFFXKZCRIBW-UHFFFAOYSA-N
XLogP0.94
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione with MolForge

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Related Compounds

7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
CID 677446
7-[(4-chlorophenyl)methyl]-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 654630
8-[(2R)-but-3-en-2-yl]sulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 677420
8-butan-2-ylsulfanyl-7-heptyl-3-methylpurine-2,6-dione
CID 3119980
8-[(2S)-butan-2-yl]sulfanyl-7-hexyl-3-methylpurine-2,6-dione
CID 7000353
8-[(2R)-butan-2-yl]sulfanyl-7-hexyl-3-methylpurine-2,6-dione
CID 7000354
methyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 27370828
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
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
3-methyl-7-(3-methylbutyl)-8-[(2S)-3-oxobutan-2-yl]sulfanylpurine-2,6-dione
CID 700098
7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 912158

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione?
The IUPAC name of 7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione (CID 677004) is 7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione.
What is the SMILES notation for 7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione?
The canonical SMILES for 7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione is CCn1c(SC(C)C)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione?
The InChIKey is ROGAFFXKZCRIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-5-15-7-8(12-11(15)18-6(2)3)14(4)10(17)13-9(7)16/h6H,5H2,1-4H3,(H,13,16,17).
What are the key properties of 7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione?
7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione has a molecular weight of 268.34 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione is sourced from PubChem (CID 677004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).