6-(pyridin-4-ylmethylsulfanyl)-7H-purine

C11H9N5S — CID 3246461

IUPAC6-(pyridin-4-ylmethylsulfanyl)-7H-purine
SMILESc1cc(CSc2ncnc3nc[nH]c23)ccn1
InChIInChI=1S/C11H9N5S/c1-3-12-4-2-8(1)5-17-11-9-10(14-6-13-9)15-7-16-11/h1-4,6-7H,5H2,(H,13,14,15,16)
InChIKeyRRVUXHSNKGVUPF-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.04
Rot. Bonds3

About 6-(pyridin-4-ylmethylsulfanyl)-7H-purine

6-(pyridin-4-ylmethylsulfanyl)-7H-purine (PubChem CID 3246461) has the molecular formula C11H9N5S and a molecular weight of 243.30 g/mol. Its IUPAC name is 6-(pyridin-4-ylmethylsulfanyl)-7H-purine.

Molecular Properties

Compound Name6-(pyridin-4-ylmethylsulfanyl)-7H-purine
PubChem CID3246461
Molecular FormulaC11H9N5S
Molecular Weight243.30 g/mol
Exact Mass243.06
IUPAC Name6-(pyridin-4-ylmethylsulfanyl)-7H-purine
SMILESc1cc(CSc2ncnc3nc[nH]c23)ccn1
InChIInChI=1S/C11H9N5S/c1-3-12-4-2-8(1)5-17-11-9-10(14-6-13-9)15-7-16-11/h1-4,6-7H,5H2,(H,13,14,15,16)
InChIKeyRRVUXHSNKGVUPF-UHFFFAOYSA-N
XLogP2.04
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(pyridin-4-ylmethylsulfanyl)-7H-purine?
The IUPAC name of 6-(pyridin-4-ylmethylsulfanyl)-7H-purine (CID 3246461) is 6-(pyridin-4-ylmethylsulfanyl)-7H-purine.
What is the SMILES notation for 6-(pyridin-4-ylmethylsulfanyl)-7H-purine?
The canonical SMILES for 6-(pyridin-4-ylmethylsulfanyl)-7H-purine is c1cc(CSc2ncnc3nc[nH]c23)ccn1.
What is the InChIKey of 6-(pyridin-4-ylmethylsulfanyl)-7H-purine?
The InChIKey is RRVUXHSNKGVUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5S/c1-3-12-4-2-8(1)5-17-11-9-10(14-6-13-9)15-7-16-11/h1-4,6-7H,5H2,(H,13,14,15,16).
What are the key properties of 6-(pyridin-4-ylmethylsulfanyl)-7H-purine?
6-(pyridin-4-ylmethylsulfanyl)-7H-purine has a molecular weight of 243.30 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridin-4-ylmethylsulfanyl)-7H-purine is sourced from PubChem (CID 3246461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).