8-butan-2-ylsulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione

C18H22N4O2S — CID 652251

IUPAC8-butan-2-ylsulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIInChI=1S/C18H22N4O2S/c1-4-12(2)25-18-19-15-14(16(23)20-17(24)21(15)3)22(18)11-10-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,20,23,24)
InChIKeyILMLXMAXMCPEOZ-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.56
Rot. Bonds6

About 8-butan-2-ylsulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione

8-butan-2-ylsulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 652251) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 8-butan-2-ylsulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-butan-2-ylsulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID652251
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name8-butan-2-ylsulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIInChI=1S/C18H22N4O2S/c1-4-12(2)25-18-19-15-14(16(23)20-17(24)21(15)3)22(18)11-10-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,20,23,24)
InChIKeyILMLXMAXMCPEOZ-UHFFFAOYSA-N
XLogP2.56
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-butan-2-ylsulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-butan-2-ylsulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione (CID 652251) is 8-butan-2-ylsulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-butan-2-ylsulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-butan-2-ylsulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione is CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1.
What is the InChIKey of 8-butan-2-ylsulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is ILMLXMAXMCPEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-4-12(2)25-18-19-15-14(16(23)20-17(24)21(15)3)22(18)11-10-13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3,(H,20,23,24).
What are the key properties of 8-butan-2-ylsulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione?
8-butan-2-ylsulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 358.47 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butan-2-ylsulfanyl-3-methyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 652251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).