9-methyl-2-(3-methylsulfonylphenyl)purine

C13H12N4O2S — CID 157019407

IUPAC9-methyl-2-(3-methylsulfonylphenyl)purine
SMILESCn1cnc2cnc(-c3cccc(S(C)(=O)=O)c3)nc21
InChIInChI=1S/C13H12N4O2S/c1-17-8-15-11-7-14-12(16-13(11)17)9-4-3-5-10(6-9)20(2,18)19/h3-8H,1-2H3
InChIKeyYKYSLOXPGNMEFZ-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.43
Rot. Bonds2

About 9-methyl-2-(3-methylsulfonylphenyl)purine

9-methyl-2-(3-methylsulfonylphenyl)purine (PubChem CID 157019407) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 9-methyl-2-(3-methylsulfonylphenyl)purine.

Molecular Properties

Compound Name9-methyl-2-(3-methylsulfonylphenyl)purine
PubChem CID157019407
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name9-methyl-2-(3-methylsulfonylphenyl)purine
SMILESCn1cnc2cnc(-c3cccc(S(C)(=O)=O)c3)nc21
InChIInChI=1S/C13H12N4O2S/c1-17-8-15-11-7-14-12(16-13(11)17)9-4-3-5-10(6-9)20(2,18)19/h3-8H,1-2H3
InChIKeyYKYSLOXPGNMEFZ-UHFFFAOYSA-N
XLogP1.43
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-(3-methylsulfonylphenyl)purine?
The IUPAC name of 9-methyl-2-(3-methylsulfonylphenyl)purine (CID 157019407) is 9-methyl-2-(3-methylsulfonylphenyl)purine.
What is the SMILES notation for 9-methyl-2-(3-methylsulfonylphenyl)purine?
The canonical SMILES for 9-methyl-2-(3-methylsulfonylphenyl)purine is Cn1cnc2cnc(-c3cccc(S(C)(=O)=O)c3)nc21.
What is the InChIKey of 9-methyl-2-(3-methylsulfonylphenyl)purine?
The InChIKey is YKYSLOXPGNMEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-17-8-15-11-7-14-12(16-13(11)17)9-4-3-5-10(6-9)20(2,18)19/h3-8H,1-2H3.
What are the key properties of 9-methyl-2-(3-methylsulfonylphenyl)purine?
9-methyl-2-(3-methylsulfonylphenyl)purine has a molecular weight of 288.33 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-(3-methylsulfonylphenyl)purine is sourced from PubChem (CID 157019407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).