6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine

C13H12N4O2S — CID 514794

IUPAC6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine
SMILESCOc1ccc(Sc2ncnc3nc[nH]c23)c(OC)c1
InChIInChI=1S/C13H12N4O2S/c1-18-8-3-4-10(9(5-8)19-2)20-13-11-12(15-6-14-11)16-7-17-13/h3-7H,1-2H3,(H,14,15,16,17)
InChIKeyXFGXCRPLRREHDP-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.52
Rot. Bonds4

About 6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine

6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine (PubChem CID 514794) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine.

Molecular Properties

Compound Name6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine
PubChem CID514794
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine
SMILESCOc1ccc(Sc2ncnc3nc[nH]c23)c(OC)c1
InChIInChI=1S/C13H12N4O2S/c1-18-8-3-4-10(9(5-8)19-2)20-13-11-12(15-6-14-11)16-7-17-13/h3-7H,1-2H3,(H,14,15,16,17)
InChIKeyXFGXCRPLRREHDP-UHFFFAOYSA-N
XLogP2.52
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine?
The IUPAC name of 6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine (CID 514794) is 6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine.
What is the SMILES notation for 6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine?
The canonical SMILES for 6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine is COc1ccc(Sc2ncnc3nc[nH]c23)c(OC)c1.
What is the InChIKey of 6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine?
The InChIKey is XFGXCRPLRREHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-18-8-3-4-10(9(5-8)19-2)20-13-11-12(15-6-14-11)16-7-17-13/h3-7H,1-2H3,(H,14,15,16,17).
What are the key properties of 6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine?
6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine has a molecular weight of 288.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethoxyphenyl)sulfanyl-7H-purine is sourced from PubChem (CID 514794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).