8-(2-methoxy-4-methylsulfanylphenyl)-7H-purine

C13H12N4OS — CID 3059913

IUPAC8-(2-methoxy-4-methylsulfanylphenyl)-7H-purine
SMILESCOc1cc(SC)ccc1-c1nc2ncncc2[nH]1
InChIInChI=1S/C13H12N4OS/c1-18-11-5-8(19-2)3-4-9(11)12-16-10-6-14-7-15-13(10)17-12/h3-7H,1-2H3,(H,14,15,16,17)
InChIKeyXHVSPLBWACNWCF-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.75
Rot. Bonds3

About 8-(2-methoxy-4-methylsulfanylphenyl)-7H-purine

8-(2-methoxy-4-methylsulfanylphenyl)-7H-purine (PubChem CID 3059913) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is 8-(2-methoxy-4-methylsulfanylphenyl)-7H-purine.

Molecular Properties

Compound Name8-(2-methoxy-4-methylsulfanylphenyl)-7H-purine
PubChem CID3059913
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC Name8-(2-methoxy-4-methylsulfanylphenyl)-7H-purine
SMILESCOc1cc(SC)ccc1-c1nc2ncncc2[nH]1
InChIInChI=1S/C13H12N4OS/c1-18-11-5-8(19-2)3-4-9(11)12-16-10-6-14-7-15-13(10)17-12/h3-7H,1-2H3,(H,14,15,16,17)
InChIKeyXHVSPLBWACNWCF-UHFFFAOYSA-N
XLogP2.75
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxy-4-methylsulfanylphenyl)-7H-purine?
The IUPAC name of 8-(2-methoxy-4-methylsulfanylphenyl)-7H-purine (CID 3059913) is 8-(2-methoxy-4-methylsulfanylphenyl)-7H-purine.
What is the SMILES notation for 8-(2-methoxy-4-methylsulfanylphenyl)-7H-purine?
The canonical SMILES for 8-(2-methoxy-4-methylsulfanylphenyl)-7H-purine is COc1cc(SC)ccc1-c1nc2ncncc2[nH]1.
What is the InChIKey of 8-(2-methoxy-4-methylsulfanylphenyl)-7H-purine?
The InChIKey is XHVSPLBWACNWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-18-11-5-8(19-2)3-4-9(11)12-16-10-6-14-7-15-13(10)17-12/h3-7H,1-2H3,(H,14,15,16,17).
What are the key properties of 8-(2-methoxy-4-methylsulfanylphenyl)-7H-purine?
8-(2-methoxy-4-methylsulfanylphenyl)-7H-purine has a molecular weight of 272.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxy-4-methylsulfanylphenyl)-7H-purine is sourced from PubChem (CID 3059913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).