8-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one

C17H24N4O2S — CID 11405330

IUPAC8-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
SMILESCCCn1c(=O)nc(SC)c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIInChI=1S/C17H24N4O2S/c1-3-10-21-12-11(13(24-2)20-15(21)22)18-14(19-12)16-4-7-17(23,8-5-16)9-6-16/h23H,3-10H2,1-2H3,(H,18,19)
InChIKeySYJUYBSJOCMEHA-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.59
Rot. Bonds4

About 8-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one

8-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one (PubChem CID 11405330) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 8-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one.

Molecular Properties

Compound Name8-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
PubChem CID11405330
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name8-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
SMILESCCCn1c(=O)nc(SC)c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIInChI=1S/C17H24N4O2S/c1-3-10-21-12-11(13(24-2)20-15(21)22)18-14(19-12)16-4-7-17(23,8-5-16)9-6-16/h23H,3-10H2,1-2H3,(H,18,19)
InChIKeySYJUYBSJOCMEHA-UHFFFAOYSA-N
XLogP2.59
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The IUPAC name of 8-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one (CID 11405330) is 8-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one.
What is the SMILES notation for 8-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The canonical SMILES for 8-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one is CCCn1c(=O)nc(SC)c2[nH]c(C34CCC(O)(CC3)CC4)nc21.
What is the InChIKey of 8-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
The InChIKey is SYJUYBSJOCMEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-3-10-21-12-11(13(24-2)20-15(21)22)18-14(19-12)16-4-7-17(23,8-5-16)9-6-16/h23H,3-10H2,1-2H3,(H,18,19).
What are the key properties of 8-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one?
8-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one has a molecular weight of 348.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one is sourced from PubChem (CID 11405330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).