3-methyl-7-(3-methylbutyl)-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione

C19H24N4O2S — CID 988235

IUPAC3-methyl-7-(3-methylbutyl)-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
SMILESCc1ccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC(C)C)cc1
InChIInChI=1S/C19H24N4O2S/c1-12(2)9-10-23-15-16(22(4)18(25)21-17(15)24)20-19(23)26-11-14-7-5-13(3)6-8-14/h5-8,12H,9-11H2,1-4H3,(H,21,24,25)
InChIKeyJWEMAIXAXWGFFA-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.07
Rot. Bonds6

About 3-methyl-7-(3-methylbutyl)-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione

3-methyl-7-(3-methylbutyl)-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione (PubChem CID 988235) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-methyl-7-(3-methylbutyl)-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(3-methylbutyl)-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
PubChem CID988235
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name3-methyl-7-(3-methylbutyl)-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
SMILESCc1ccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC(C)C)cc1
InChIInChI=1S/C19H24N4O2S/c1-12(2)9-10-23-15-16(22(4)18(25)21-17(15)24)20-19(23)26-11-14-7-5-13(3)6-8-14/h5-8,12H,9-11H2,1-4H3,(H,21,24,25)
InChIKeyJWEMAIXAXWGFFA-UHFFFAOYSA-N
XLogP3.07
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-methylbutyl)-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione?
The IUPAC name of 3-methyl-7-(3-methylbutyl)-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione (CID 988235) is 3-methyl-7-(3-methylbutyl)-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(3-methylbutyl)-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione?
The canonical SMILES for 3-methyl-7-(3-methylbutyl)-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione is Cc1ccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC(C)C)cc1.
What is the InChIKey of 3-methyl-7-(3-methylbutyl)-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione?
The InChIKey is JWEMAIXAXWGFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-12(2)9-10-23-15-16(22(4)18(25)21-17(15)24)20-19(23)26-11-14-7-5-13(3)6-8-14/h5-8,12H,9-11H2,1-4H3,(H,21,24,25).
What are the key properties of 3-methyl-7-(3-methylbutyl)-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione?
3-methyl-7-(3-methylbutyl)-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione has a molecular weight of 372.49 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-methylbutyl)-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione is sourced from PubChem (CID 988235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).