7-butyl-8-[(4-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione

C17H19ClN4O2S — CID 651471

IUPAC7-butyl-8-[(4-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione
SMILESCCCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H19ClN4O2S/c1-3-4-9-22-13-14(21(2)16(24)20-15(13)23)19-17(22)25-10-11-5-7-12(18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,20,23,24)
InChIKeyXHQGWAMBEYYCGZ-UHFFFAOYSA-N
MW378.89 g/mol
LogP3.17
Rot. Bonds6

About 7-butyl-8-[(4-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione

7-butyl-8-[(4-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione (PubChem CID 651471) has the molecular formula C17H19ClN4O2S and a molecular weight of 378.89 g/mol. Its IUPAC name is 7-butyl-8-[(4-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-butyl-8-[(4-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione
PubChem CID651471
Molecular FormulaC17H19ClN4O2S
Molecular Weight378.89 g/mol
Exact Mass378.09
IUPAC Name7-butyl-8-[(4-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione
SMILESCCCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H19ClN4O2S/c1-3-4-9-22-13-14(21(2)16(24)20-15(13)23)19-17(22)25-10-11-5-7-12(18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,20,23,24)
InChIKeyXHQGWAMBEYYCGZ-UHFFFAOYSA-N
XLogP3.17
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.89
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-butyl-8-[(4-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-butyl-8-[(4-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione?
The IUPAC name of 7-butyl-8-[(4-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione (CID 651471) is 7-butyl-8-[(4-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-butyl-8-[(4-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 7-butyl-8-[(4-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione is CCCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-butyl-8-[(4-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione?
The InChIKey is XHQGWAMBEYYCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2S/c1-3-4-9-22-13-14(21(2)16(24)20-15(13)23)19-17(22)25-10-11-5-7-12(18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,20,23,24).
What are the key properties of 7-butyl-8-[(4-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione?
7-butyl-8-[(4-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione has a molecular weight of 378.89 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-8-[(4-chlorophenyl)methylsulfanyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 651471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).