5-phenyl-3-[(1R)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,2,4-oxadiazole

C15H12N6OS — CID 99798762

IUPAC5-phenyl-3-[(1R)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,2,4-oxadiazole
SMILESC[C@@H](Sc1ncnc2nc[nH]c12)c1noc(-c2ccccc2)n1
InChIInChI=1S/C15H12N6OS/c1-9(23-15-11-13(17-7-16-11)18-8-19-15)12-20-14(22-21-12)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17,18,19)/t9-/m1/s1
InChIKeyNDYAVLTUJDNESM-SECBINFHSA-N
MW324.37 g/mol
LogP3.26
Rot. Bonds4

About 5-phenyl-3-[(1R)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,2,4-oxadiazole

5-phenyl-3-[(1R)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,2,4-oxadiazole (PubChem CID 99798762) has the molecular formula C15H12N6OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 5-phenyl-3-[(1R)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-phenyl-3-[(1R)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,2,4-oxadiazole
PubChem CID99798762
Molecular FormulaC15H12N6OS
Molecular Weight324.37 g/mol
Exact Mass324.08
IUPAC Name5-phenyl-3-[(1R)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,2,4-oxadiazole
SMILESC[C@@H](Sc1ncnc2nc[nH]c12)c1noc(-c2ccccc2)n1
InChIInChI=1S/C15H12N6OS/c1-9(23-15-11-13(17-7-16-11)18-8-19-15)12-20-14(22-21-12)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17,18,19)/t9-/m1/s1
InChIKeyNDYAVLTUJDNESM-SECBINFHSA-N
XLogP3.26
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-3-[(1R)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-phenyl-3-[(1R)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,2,4-oxadiazole (CID 99798762) is 5-phenyl-3-[(1R)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-phenyl-3-[(1R)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-phenyl-3-[(1R)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,2,4-oxadiazole is C[C@@H](Sc1ncnc2nc[nH]c12)c1noc(-c2ccccc2)n1.
What is the InChIKey of 5-phenyl-3-[(1R)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,2,4-oxadiazole?
The InChIKey is NDYAVLTUJDNESM-SECBINFHSA-N. The full InChI is InChI=1S/C15H12N6OS/c1-9(23-15-11-13(17-7-16-11)18-8-19-15)12-20-14(22-21-12)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17,18,19)/t9-/m1/s1.
What are the key properties of 5-phenyl-3-[(1R)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,2,4-oxadiazole?
5-phenyl-3-[(1R)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,2,4-oxadiazole has a molecular weight of 324.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[(1R)-1-(7H-purin-6-ylsulfanyl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 99798762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).