6-methylsulfanyl-8-(4-oxocyclohexyl)-3-propyl-7H-purin-2-one

C15H20N4O2S — CID 22239987

IUPAC6-methylsulfanyl-8-(4-oxocyclohexyl)-3-propyl-7H-purin-2-one
SMILESCCCn1c(=O)nc(SC)c2[nH]c(C3CCC(=O)CC3)nc21
InChIInChI=1S/C15H20N4O2S/c1-3-8-19-13-11(14(22-2)18-15(19)21)16-12(17-13)9-4-6-10(20)7-5-9/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyAUKBOKQWZKFOPT-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.48
Rot. Bonds4

About 6-methylsulfanyl-8-(4-oxocyclohexyl)-3-propyl-7H-purin-2-one

6-methylsulfanyl-8-(4-oxocyclohexyl)-3-propyl-7H-purin-2-one (PubChem CID 22239987) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 6-methylsulfanyl-8-(4-oxocyclohexyl)-3-propyl-7H-purin-2-one.

Molecular Properties

Compound Name6-methylsulfanyl-8-(4-oxocyclohexyl)-3-propyl-7H-purin-2-one
PubChem CID22239987
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name6-methylsulfanyl-8-(4-oxocyclohexyl)-3-propyl-7H-purin-2-one
SMILESCCCn1c(=O)nc(SC)c2[nH]c(C3CCC(=O)CC3)nc21
InChIInChI=1S/C15H20N4O2S/c1-3-8-19-13-11(14(22-2)18-15(19)21)16-12(17-13)9-4-6-10(20)7-5-9/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyAUKBOKQWZKFOPT-UHFFFAOYSA-N
XLogP2.48
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-cyclopentyl-6-methylsulfanyl-3-propyl-7H-purin-2-one
CID 10469601
8-(dicyclopropylmethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
CID 57119812
8-tert-butyl-6-methylsulfanyl-3-propyl-7H-purin-2-one
CID 22239952
8-(ethoxymethyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
CID 22239926
8-(1-methylcyclohexyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
CID 22239960
8-cyclopentyl-6-(2-hydroxyethylamino)-3-propyl-7H-purin-2-one
CID 10447826
8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one
CID 19382381
8-cyclopentyl-3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135702819
3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230
2,7-dicyclopentyl-4-propyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one
CID 18382489
8-(8,8-dimethyl-6,10-dioxospiro[4.5]decan-3-yl)-1,3-dipropyl-7H-purine-2,6-dione
CID 67813083
8-cyclopentyl-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propyl-7H-purine-2,6-dione
CID 19699231

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-8-(4-oxocyclohexyl)-3-propyl-7H-purin-2-one?
The IUPAC name of 6-methylsulfanyl-8-(4-oxocyclohexyl)-3-propyl-7H-purin-2-one (CID 22239987) is 6-methylsulfanyl-8-(4-oxocyclohexyl)-3-propyl-7H-purin-2-one.
What is the SMILES notation for 6-methylsulfanyl-8-(4-oxocyclohexyl)-3-propyl-7H-purin-2-one?
The canonical SMILES for 6-methylsulfanyl-8-(4-oxocyclohexyl)-3-propyl-7H-purin-2-one is CCCn1c(=O)nc(SC)c2[nH]c(C3CCC(=O)CC3)nc21.
What is the InChIKey of 6-methylsulfanyl-8-(4-oxocyclohexyl)-3-propyl-7H-purin-2-one?
The InChIKey is AUKBOKQWZKFOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-3-8-19-13-11(14(22-2)18-15(19)21)16-12(17-13)9-4-6-10(20)7-5-9/h9H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 6-methylsulfanyl-8-(4-oxocyclohexyl)-3-propyl-7H-purin-2-one?
6-methylsulfanyl-8-(4-oxocyclohexyl)-3-propyl-7H-purin-2-one has a molecular weight of 320.42 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-8-(4-oxocyclohexyl)-3-propyl-7H-purin-2-one is sourced from PubChem (CID 22239987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).