9-phenyl-8-(pyridin-3-ylmethylsulfanyl)-1H-purin-6-one

C17H13N5OS — CID 135969782

IUPAC9-phenyl-8-(pyridin-3-ylmethylsulfanyl)-1H-purin-6-one
SMILESO=c1[nH]cnc2c1nc(SCc1cccnc1)n2-c1ccccc1
InChIInChI=1S/C17H13N5OS/c23-16-14-15(19-11-20-16)22(13-6-2-1-3-7-13)17(21-14)24-10-12-5-4-8-18-9-12/h1-9,11H,10H2,(H,19,20,23)
InChIKeyOEFCINZYBPXGDA-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.80
Rot. Bonds4

About 9-phenyl-8-(pyridin-3-ylmethylsulfanyl)-1H-purin-6-one

9-phenyl-8-(pyridin-3-ylmethylsulfanyl)-1H-purin-6-one (PubChem CID 135969782) has the molecular formula C17H13N5OS and a molecular weight of 335.39 g/mol. Its IUPAC name is 9-phenyl-8-(pyridin-3-ylmethylsulfanyl)-1H-purin-6-one.

Molecular Properties

Compound Name9-phenyl-8-(pyridin-3-ylmethylsulfanyl)-1H-purin-6-one
PubChem CID135969782
Molecular FormulaC17H13N5OS
Molecular Weight335.39 g/mol
Exact Mass335.08
IUPAC Name9-phenyl-8-(pyridin-3-ylmethylsulfanyl)-1H-purin-6-one
SMILESO=c1[nH]cnc2c1nc(SCc1cccnc1)n2-c1ccccc1
InChIInChI=1S/C17H13N5OS/c23-16-14-15(19-11-20-16)22(13-6-2-1-3-7-13)17(21-14)24-10-12-5-4-8-18-9-12/h1-9,11H,10H2,(H,19,20,23)
InChIKeyOEFCINZYBPXGDA-UHFFFAOYSA-N
XLogP2.80
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(3-methylphenyl)methylsulfanyl]-9-phenyl-1H-purin-6-one
CID 135969771
9-(4-methylphenyl)-8-[(3-methylphenyl)methylsulfanyl]-1H-purin-6-one
CID 135647975
N-methyl-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]-N-phenylacetamide
CID 135969774
N-(3-chloro-2-methylphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide
CID 135645448
N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-9-phenyl-1H-purin-8-yl)sulfanyl]acetamide
CID 135645471
3-(phenylsulfanylmethyl)pyridine;hydrochloride
CID 71374325
3-(2-ethylphenyl)-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 52566819
3-amino-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 53366599
methyl 2-[[2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanyl]acetyl]amino]benzoate
CID 135648014
1-(4-methoxyphenyl)-2-(pyridin-3-ylmethylsulfanyl)benzimidazole
CID 35165696
7-chloro-2-[[9-(4-methylphenyl)-6-oxo-1H-purin-8-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 135647997
3-[4-(morpholine-4-carbonyl)phenyl]-2-(pyridin-3-ylmethylsulfanyl)quinazolin-4-one
CID 3479065

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-8-(pyridin-3-ylmethylsulfanyl)-1H-purin-6-one?
The IUPAC name of 9-phenyl-8-(pyridin-3-ylmethylsulfanyl)-1H-purin-6-one (CID 135969782) is 9-phenyl-8-(pyridin-3-ylmethylsulfanyl)-1H-purin-6-one.
What is the SMILES notation for 9-phenyl-8-(pyridin-3-ylmethylsulfanyl)-1H-purin-6-one?
The canonical SMILES for 9-phenyl-8-(pyridin-3-ylmethylsulfanyl)-1H-purin-6-one is O=c1[nH]cnc2c1nc(SCc1cccnc1)n2-c1ccccc1.
What is the InChIKey of 9-phenyl-8-(pyridin-3-ylmethylsulfanyl)-1H-purin-6-one?
The InChIKey is OEFCINZYBPXGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5OS/c23-16-14-15(19-11-20-16)22(13-6-2-1-3-7-13)17(21-14)24-10-12-5-4-8-18-9-12/h1-9,11H,10H2,(H,19,20,23).
What are the key properties of 9-phenyl-8-(pyridin-3-ylmethylsulfanyl)-1H-purin-6-one?
9-phenyl-8-(pyridin-3-ylmethylsulfanyl)-1H-purin-6-one has a molecular weight of 335.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-8-(pyridin-3-ylmethylsulfanyl)-1H-purin-6-one is sourced from PubChem (CID 135969782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).