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

C19H24N4O2S — CID 657915

IUPAC3-methyl-8-(3-methylbutylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione
SMILESCC(C)CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIInChI=1S/C19H24N4O2S/c1-13(2)10-12-26-19-20-16-15(17(24)21-18(25)22(16)3)23(19)11-9-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,21,24,25)
InChIKeyMFSGRKGYQVLOKD-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.80
Rot. Bonds7

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

3-methyl-8-(3-methylbutylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 657915) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-methyl-8-(3-methylbutylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(3-methylbutylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione
PubChem CID657915
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name3-methyl-8-(3-methylbutylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione
SMILESCC(C)CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIInChI=1S/C19H24N4O2S/c1-13(2)10-12-26-19-20-16-15(17(24)21-18(25)22(16)3)23(19)11-9-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,21,24,25)
InChIKeyMFSGRKGYQVLOKD-UHFFFAOYSA-N
XLogP2.80
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(3-methylbutylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-(3-methylbutylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione (CID 657915) is 3-methyl-8-(3-methylbutylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(3-methylbutylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-(3-methylbutylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione is CC(C)CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1.
What is the InChIKey of 3-methyl-8-(3-methylbutylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is MFSGRKGYQVLOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-13(2)10-12-26-19-20-16-15(17(24)21-18(25)22(16)3)23(19)11-9-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,21,24,25).
What are the key properties of 3-methyl-8-(3-methylbutylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione?
3-methyl-8-(3-methylbutylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 372.49 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(3-methylbutylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 657915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).