8-benzylsulfanyl-7H-purin-6-amine

C12H11N5S — CID 561453

IUPAC8-benzylsulfanyl-7H-purin-6-amine
SMILESNc1ncnc2nc(SCc3ccccc3)[nH]c12
InChIInChI=1S/C12H11N5S/c13-10-9-11(15-7-14-10)17-12(16-9)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)
InChIKeyFLHZFBJOKAZFGO-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.23
Rot. Bonds3

About 8-benzylsulfanyl-7H-purin-6-amine

8-benzylsulfanyl-7H-purin-6-amine (PubChem CID 561453) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is 8-benzylsulfanyl-7H-purin-6-amine.

Molecular Properties

Compound Name8-benzylsulfanyl-7H-purin-6-amine
PubChem CID561453
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Name8-benzylsulfanyl-7H-purin-6-amine
SMILESNc1ncnc2nc(SCc3ccccc3)[nH]c12
InChIInChI=1S/C12H11N5S/c13-10-9-11(15-7-14-10)17-12(16-9)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)
InChIKeyFLHZFBJOKAZFGO-UHFFFAOYSA-N
XLogP2.23
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-benzylsulfanyl-7H-purin-6-amine?
The IUPAC name of 8-benzylsulfanyl-7H-purin-6-amine (CID 561453) is 8-benzylsulfanyl-7H-purin-6-amine.
What is the SMILES notation for 8-benzylsulfanyl-7H-purin-6-amine?
The canonical SMILES for 8-benzylsulfanyl-7H-purin-6-amine is Nc1ncnc2nc(SCc3ccccc3)[nH]c12.
What is the InChIKey of 8-benzylsulfanyl-7H-purin-6-amine?
The InChIKey is FLHZFBJOKAZFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c13-10-9-11(15-7-14-10)17-12(16-9)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17).
What are the key properties of 8-benzylsulfanyl-7H-purin-6-amine?
8-benzylsulfanyl-7H-purin-6-amine has a molecular weight of 257.32 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzylsulfanyl-7H-purin-6-amine is sourced from PubChem (CID 561453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).