7-[(4-chlorophenyl)methyl]-3-methyl-8-propylsulfanylpurine-2,6-dione

C16H17ClN4O2S — CID 3839956

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-8-propylsulfanylpurine-2,6-dione
SMILESCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN4O2S/c1-3-8-24-16-18-13-12(14(22)19-15(23)20(13)2)21(16)9-10-4-6-11(17)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,19,22,23)
InChIKeyWKOIOKCCCZYCAH-UHFFFAOYSA-N
MW364.86 g/mol
LogP2.63
Rot. Bonds5

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

7-[(4-chlorophenyl)methyl]-3-methyl-8-propylsulfanylpurine-2,6-dione (PubChem CID 3839956) has the molecular formula C16H17ClN4O2S and a molecular weight of 364.86 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-8-propylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-8-propylsulfanylpurine-2,6-dione
PubChem CID3839956
Molecular FormulaC16H17ClN4O2S
Molecular Weight364.86 g/mol
Exact Mass364.08
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-8-propylsulfanylpurine-2,6-dione
SMILESCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN4O2S/c1-3-8-24-16-18-13-12(14(22)19-15(23)20(13)2)21(16)9-10-4-6-11(17)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,19,22,23)
InChIKeyWKOIOKCCCZYCAH-UHFFFAOYSA-N
XLogP2.63
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[(4-chlorophenyl)methyl]-3-methyl-8-propylsulfanylpurine-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-[(4-chlorophenyl)methyl]-3-methyl-8-propylsulfanylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-8-propylsulfanylpurine-2,6-dione (CID 3839956) is 7-[(4-chlorophenyl)methyl]-3-methyl-8-propylsulfanylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-methyl-8-propylsulfanylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-8-propylsulfanylpurine-2,6-dione is CCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-methyl-8-propylsulfanylpurine-2,6-dione?
The InChIKey is WKOIOKCCCZYCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2S/c1-3-8-24-16-18-13-12(14(22)19-15(23)20(13)2)21(16)9-10-4-6-11(17)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,19,22,23).
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-8-propylsulfanylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-methyl-8-propylsulfanylpurine-2,6-dione has a molecular weight of 364.86 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-methyl-8-propylsulfanylpurine-2,6-dione is sourced from PubChem (CID 3839956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).