8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione

C17H19ClN4O4S — CID 153298098

IUPAC8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1cc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(OC)cc1Cl
InChIInChI=1S/C17H19ClN4O4S/c1-20-13-14(21(2)17(24)22(3)15(13)23)19-16(20)27-8-9-6-12(26-5)10(18)7-11(9)25-4/h6-7H,8H2,1-5H3
InChIKeySUNKGIGTFLOZFY-UHFFFAOYSA-N
MW410.88 g/mol
LogP1.93
Rot. Bonds5

About 8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione

8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 153298098) has the molecular formula C17H19ClN4O4S and a molecular weight of 410.88 g/mol. Its IUPAC name is 8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
PubChem CID153298098
Molecular FormulaC17H19ClN4O4S
Molecular Weight410.88 g/mol
Exact Mass410.08
IUPAC Name8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1cc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(OC)cc1Cl
InChIInChI=1S/C17H19ClN4O4S/c1-20-13-14(21(2)17(24)22(3)15(13)23)19-16(20)27-8-9-6-12(26-5)10(18)7-11(9)25-4/h6-7H,8H2,1-5H3
InChIKeySUNKGIGTFLOZFY-UHFFFAOYSA-N
XLogP1.93
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-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 8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione (CID 153298098) is 8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione is COc1cc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c(OC)cc1Cl.
What is the InChIKey of 8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is SUNKGIGTFLOZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O4S/c1-20-13-14(21(2)17(24)22(3)15(13)23)19-16(20)27-8-9-6-12(26-5)10(18)7-11(9)25-4/h6-7H,8H2,1-5H3.
What are the key properties of 8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione?
8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 410.88 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chloro-2,5-dimethoxyphenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 153298098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).