2-phenyl-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole

C14H10N6OS — CID 5305732

IUPAC2-phenyl-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(CSc3ncnc4nc[nH]c34)o2)cc1
InChIInChI=1S/C14H10N6OS/c1-2-4-9(5-3-1)13-20-19-10(21-13)6-22-14-11-12(16-7-15-11)17-8-18-14/h1-5,7-8H,6H2,(H,15,16,17,18)
InChIKeyNGEQEDNZXDITCL-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.70
Rot. Bonds4

About 2-phenyl-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole

2-phenyl-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole (PubChem CID 5305732) has the molecular formula C14H10N6OS and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-phenyl-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole
PubChem CID5305732
Molecular FormulaC14H10N6OS
Molecular Weight310.34 g/mol
Exact Mass310.06
IUPAC Name2-phenyl-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(CSc3ncnc4nc[nH]c34)o2)cc1
InChIInChI=1S/C14H10N6OS/c1-2-4-9(5-3-1)13-20-19-10(21-13)6-22-14-11-12(16-7-15-11)17-8-18-14/h1-5,7-8H,6H2,(H,15,16,17,18)
InChIKeyNGEQEDNZXDITCL-UHFFFAOYSA-N
XLogP2.70
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole (CID 5305732) is 2-phenyl-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole is c1ccc(-c2nnc(CSc3ncnc4nc[nH]c34)o2)cc1.
What is the InChIKey of 2-phenyl-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole?
The InChIKey is NGEQEDNZXDITCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6OS/c1-2-4-9(5-3-1)13-20-19-10(21-13)6-22-14-11-12(16-7-15-11)17-8-18-14/h1-5,7-8H,6H2,(H,15,16,17,18).
What are the key properties of 2-phenyl-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole?
2-phenyl-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole has a molecular weight of 310.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(7H-purin-6-ylsulfanylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 5305732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).