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

C18H21ClN4O2S — CID 658140

IUPAC8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H21ClN4O2S/c1-11(2)8-9-23-14-15(22(3)17(25)21-16(14)24)20-18(23)26-10-12-4-6-13(19)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,21,24,25)
InChIKeyWHDGVTSUNXWOGB-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.42
Rot. Bonds6

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

8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione (PubChem CID 658140) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione
PubChem CID658140
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC Name8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione
SMILESCC(C)CCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H21ClN4O2S/c1-11(2)8-9-23-14-15(22(3)17(25)21-16(14)24)20-18(23)26-10-12-4-6-13(19)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,21,24,25)
InChIKeyWHDGVTSUNXWOGB-UHFFFAOYSA-N
XLogP3.42
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The IUPAC name of 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione (CID 658140) is 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione.
What is the SMILES notation for 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The canonical SMILES for 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione is CC(C)CCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
The InChIKey is WHDGVTSUNXWOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c1-11(2)8-9-23-14-15(22(3)17(25)21-16(14)24)20-18(23)26-10-12-4-6-13(19)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,21,24,25).
What are the key properties of 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione?
8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione has a molecular weight of 392.91 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)methylsulfanyl]-3-methyl-7-(3-methylbutyl)purine-2,6-dione is sourced from PubChem (CID 658140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).