4-[(2-amino-6-oxo-1,7-dihydropurin-9-ium-8-yl)sulfanylmethyl]benzonitrile

C13H11N6OS+ — CID 137160084

IUPAC4-[(2-amino-6-oxo-1,7-dihydropurin-9-ium-8-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2[nH]c3c(=O)[nH]c(N)nc3[nH+]2)cc1
InChIInChI=1S/C13H10N6OS/c14-5-7-1-3-8(4-2-7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)/p+1
InChIKeyGWZOSZRSFBULCC-UHFFFAOYSA-O
MW299.34 g/mol
LogP0.81
Rot. Bonds3

About 4-[(2-amino-6-oxo-1,7-dihydropurin-9-ium-8-yl)sulfanylmethyl]benzonitrile

4-[(2-amino-6-oxo-1,7-dihydropurin-9-ium-8-yl)sulfanylmethyl]benzonitrile (PubChem CID 137160084) has the molecular formula C13H11N6OS+ and a molecular weight of 299.34 g/mol. Its IUPAC name is 4-[(2-amino-6-oxo-1,7-dihydropurin-9-ium-8-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-amino-6-oxo-1,7-dihydropurin-9-ium-8-yl)sulfanylmethyl]benzonitrile
PubChem CID137160084
Molecular FormulaC13H11N6OS+
Molecular Weight299.34 g/mol
Exact Mass299.07
IUPAC Name4-[(2-amino-6-oxo-1,7-dihydropurin-9-ium-8-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2[nH]c3c(=O)[nH]c(N)nc3[nH+]2)cc1
InChIInChI=1S/C13H10N6OS/c14-5-7-1-3-8(4-2-7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)/p+1
InChIKeyGWZOSZRSFBULCC-UHFFFAOYSA-O
XLogP0.81
TPSA125.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanylmethyl]benzonitrile
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4-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 4770809
4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
CID 11044672
4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile
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4-[2-[(6-amino-8-oxo-1,7-dihydroimidazo[4,5-g]quinazolin-2-yl)amino]ethyl]benzonitrile
CID 135566933
4-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 136685690
4-amino-2-[(4-cyanophenyl)methylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 15370313
4-[(1-methyl-6-oxo-4-propylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 7283191
2-[(4-cyanophenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 25252574
4-[(2,6-dimethylpyrimidin-4-yl)sulfanylmethyl]benzonitrile
CID 31905536
4-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 7226509

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-oxo-1,7-dihydropurin-9-ium-8-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(2-amino-6-oxo-1,7-dihydropurin-9-ium-8-yl)sulfanylmethyl]benzonitrile (CID 137160084) is 4-[(2-amino-6-oxo-1,7-dihydropurin-9-ium-8-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(2-amino-6-oxo-1,7-dihydropurin-9-ium-8-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(2-amino-6-oxo-1,7-dihydropurin-9-ium-8-yl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2[nH]c3c(=O)[nH]c(N)nc3[nH+]2)cc1.
What is the InChIKey of 4-[(2-amino-6-oxo-1,7-dihydropurin-9-ium-8-yl)sulfanylmethyl]benzonitrile?
The InChIKey is GWZOSZRSFBULCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H10N6OS/c14-5-7-1-3-8(4-2-7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)/p+1.
What are the key properties of 4-[(2-amino-6-oxo-1,7-dihydropurin-9-ium-8-yl)sulfanylmethyl]benzonitrile?
4-[(2-amino-6-oxo-1,7-dihydropurin-9-ium-8-yl)sulfanylmethyl]benzonitrile has a molecular weight of 299.34 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-oxo-1,7-dihydropurin-9-ium-8-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 137160084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).