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

C13H12N4O2S — CID 3059918

IUPAC8-(2-methoxy-4-methylsulfinylphenyl)-7H-purine
SMILESCOc1cc(S(C)=O)ccc1-c1nc2ncncc2[nH]1
InChIInChI=1S/C13H12N4O2S/c1-19-11-5-8(20(2)18)3-4-9(11)12-16-10-6-14-7-15-13(10)17-12/h3-7H,1-2H3,(H,14,15,16,17)
InChIKeyVCYCFRKSFAXXOL-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.77
Rot. Bonds3

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

8-(2-methoxy-4-methylsulfinylphenyl)-7H-purine (PubChem CID 3059918) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 8-(2-methoxy-4-methylsulfinylphenyl)-7H-purine.

Molecular Properties

Compound Name8-(2-methoxy-4-methylsulfinylphenyl)-7H-purine
PubChem CID3059918
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name8-(2-methoxy-4-methylsulfinylphenyl)-7H-purine
SMILESCOc1cc(S(C)=O)ccc1-c1nc2ncncc2[nH]1
InChIInChI=1S/C13H12N4O2S/c1-19-11-5-8(20(2)18)3-4-9(11)12-16-10-6-14-7-15-13(10)17-12/h3-7H,1-2H3,(H,14,15,16,17)
InChIKeyVCYCFRKSFAXXOL-UHFFFAOYSA-N
XLogP1.77
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(2-methoxy-4-methylsulfinylphenyl)-7H-purine 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-(2-methoxy-4-methylsulfinylphenyl)-7H-purine?
The IUPAC name of 8-(2-methoxy-4-methylsulfinylphenyl)-7H-purine (CID 3059918) is 8-(2-methoxy-4-methylsulfinylphenyl)-7H-purine.
What is the SMILES notation for 8-(2-methoxy-4-methylsulfinylphenyl)-7H-purine?
The canonical SMILES for 8-(2-methoxy-4-methylsulfinylphenyl)-7H-purine is COc1cc(S(C)=O)ccc1-c1nc2ncncc2[nH]1.
What is the InChIKey of 8-(2-methoxy-4-methylsulfinylphenyl)-7H-purine?
The InChIKey is VCYCFRKSFAXXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-19-11-5-8(20(2)18)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-methylsulfinylphenyl)-7H-purine?
8-(2-methoxy-4-methylsulfinylphenyl)-7H-purine has a molecular weight of 288.33 g/mol, XLogP of 1.77, 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-methylsulfinylphenyl)-7H-purine is sourced from PubChem (CID 3059918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).