7-(2-methoxyethyl)-3-(2-methylpropyl)-8-(4-methylsulfanylphenyl)purine-2,6-dione

C19H24N4O3S — CID 4596292

IUPAC7-(2-methoxyethyl)-3-(2-methylpropyl)-8-(4-methylsulfanylphenyl)purine-2,6-dione
SMILESCOCCn1c(-c2ccc(SC)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIInChI=1S/C19H24N4O3S/c1-12(2)11-23-17-15(18(24)21-19(23)25)22(9-10-26-3)16(20-17)13-5-7-14(27-4)8-6-13/h5-8,12H,9-11H2,1-4H3,(H,21,24,25)
InChIKeyOWMADXULJXGHFC-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.58
Rot. Bonds7

About 7-(2-methoxyethyl)-3-(2-methylpropyl)-8-(4-methylsulfanylphenyl)purine-2,6-dione

7-(2-methoxyethyl)-3-(2-methylpropyl)-8-(4-methylsulfanylphenyl)purine-2,6-dione (PubChem CID 4596292) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-3-(2-methylpropyl)-8-(4-methylsulfanylphenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-(2-methoxyethyl)-3-(2-methylpropyl)-8-(4-methylsulfanylphenyl)purine-2,6-dione
PubChem CID4596292
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name7-(2-methoxyethyl)-3-(2-methylpropyl)-8-(4-methylsulfanylphenyl)purine-2,6-dione
SMILESCOCCn1c(-c2ccc(SC)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIInChI=1S/C19H24N4O3S/c1-12(2)11-23-17-15(18(24)21-19(23)25)22(9-10-26-3)16(20-17)13-5-7-14(27-4)8-6-13/h5-8,12H,9-11H2,1-4H3,(H,21,24,25)
InChIKeyOWMADXULJXGHFC-UHFFFAOYSA-N
XLogP2.58
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-3-(2-methylpropyl)-8-(4-methylsulfanylphenyl)purine-2,6-dione?
The IUPAC name of 7-(2-methoxyethyl)-3-(2-methylpropyl)-8-(4-methylsulfanylphenyl)purine-2,6-dione (CID 4596292) is 7-(2-methoxyethyl)-3-(2-methylpropyl)-8-(4-methylsulfanylphenyl)purine-2,6-dione.
What is the SMILES notation for 7-(2-methoxyethyl)-3-(2-methylpropyl)-8-(4-methylsulfanylphenyl)purine-2,6-dione?
The canonical SMILES for 7-(2-methoxyethyl)-3-(2-methylpropyl)-8-(4-methylsulfanylphenyl)purine-2,6-dione is COCCn1c(-c2ccc(SC)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C.
What is the InChIKey of 7-(2-methoxyethyl)-3-(2-methylpropyl)-8-(4-methylsulfanylphenyl)purine-2,6-dione?
The InChIKey is OWMADXULJXGHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-12(2)11-23-17-15(18(24)21-19(23)25)22(9-10-26-3)16(20-17)13-5-7-14(27-4)8-6-13/h5-8,12H,9-11H2,1-4H3,(H,21,24,25).
What are the key properties of 7-(2-methoxyethyl)-3-(2-methylpropyl)-8-(4-methylsulfanylphenyl)purine-2,6-dione?
7-(2-methoxyethyl)-3-(2-methylpropyl)-8-(4-methylsulfanylphenyl)purine-2,6-dione has a molecular weight of 388.49 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-3-(2-methylpropyl)-8-(4-methylsulfanylphenyl)purine-2,6-dione is sourced from PubChem (CID 4596292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).