3-benzyl-7-methyl-8-(5-methylthiophen-2-yl)purine-2,6-dione

C18H16N4O2S — CID 4878569

IUPAC3-benzyl-7-methyl-8-(5-methylthiophen-2-yl)purine-2,6-dione
SMILESCc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)s1
InChIInChI=1S/C18H16N4O2S/c1-11-8-9-13(25-11)15-19-16-14(21(15)2)17(23)20-18(24)22(16)10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,20,23,24)
InChIKeyXAAQMYLYGLHLDX-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.51
Rot. Bonds3

About 3-benzyl-7-methyl-8-(5-methylthiophen-2-yl)purine-2,6-dione

3-benzyl-7-methyl-8-(5-methylthiophen-2-yl)purine-2,6-dione (PubChem CID 4878569) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-benzyl-7-methyl-8-(5-methylthiophen-2-yl)purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-methyl-8-(5-methylthiophen-2-yl)purine-2,6-dione
PubChem CID4878569
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name3-benzyl-7-methyl-8-(5-methylthiophen-2-yl)purine-2,6-dione
SMILESCc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)s1
InChIInChI=1S/C18H16N4O2S/c1-11-8-9-13(25-11)15-19-16-14(21(15)2)17(23)20-18(24)22(16)10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,20,23,24)
InChIKeyXAAQMYLYGLHLDX-UHFFFAOYSA-N
XLogP2.51
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-methyl-8-(5-methylthiophen-2-yl)purine-2,6-dione?
The IUPAC name of 3-benzyl-7-methyl-8-(5-methylthiophen-2-yl)purine-2,6-dione (CID 4878569) is 3-benzyl-7-methyl-8-(5-methylthiophen-2-yl)purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-methyl-8-(5-methylthiophen-2-yl)purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-methyl-8-(5-methylthiophen-2-yl)purine-2,6-dione is Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)s1.
What is the InChIKey of 3-benzyl-7-methyl-8-(5-methylthiophen-2-yl)purine-2,6-dione?
The InChIKey is XAAQMYLYGLHLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-11-8-9-13(25-11)15-19-16-14(21(15)2)17(23)20-18(24)22(16)10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,20,23,24).
What are the key properties of 3-benzyl-7-methyl-8-(5-methylthiophen-2-yl)purine-2,6-dione?
3-benzyl-7-methyl-8-(5-methylthiophen-2-yl)purine-2,6-dione has a molecular weight of 352.42 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-methyl-8-(5-methylthiophen-2-yl)purine-2,6-dione is sourced from PubChem (CID 4878569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).