6-methylsulfanyl-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one

C18H24N4OS — CID 18388038

IUPAC6-methylsulfanyl-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one
SMILESCCCn1c(=O)nc(SC)c2[nH]c(C34CC5CC(CC3C5)C4)nc21
InChIInChI=1S/C18H24N4OS/c1-3-4-22-14-13(15(24-2)21-17(22)23)19-16(20-14)18-8-10-5-11(9-18)7-12(18)6-10/h10-12H,3-9H2,1-2H3,(H,19,20)
InChIKeyYGUJIQDYKUIALQ-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.33
Rot. Bonds4

About 6-methylsulfanyl-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one

6-methylsulfanyl-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one (PubChem CID 18388038) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 6-methylsulfanyl-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one.

Molecular Properties

Compound Name6-methylsulfanyl-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one
PubChem CID18388038
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name6-methylsulfanyl-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one
SMILESCCCn1c(=O)nc(SC)c2[nH]c(C34CC5CC(CC3C5)C4)nc21
InChIInChI=1S/C18H24N4OS/c1-3-4-22-14-13(15(24-2)21-17(22)23)19-16(20-14)18-8-10-5-11(9-18)7-12(18)6-10/h10-12H,3-9H2,1-2H3,(H,19,20)
InChIKeyYGUJIQDYKUIALQ-UHFFFAOYSA-N
XLogP3.33
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-methylsulfanyl-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-propyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one
CID 22402379
8-Cyclopentyl-6-methylthio-3-(n-propyl)-7H-purin-2(3H)-one
CID 10469601
6-Methylsulfanyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurin-2-one
CID 12047650
8-Cyclohexyl-6-methylthio-3-(n-propyl)-7H-purin-2(3H)-one
CID 22239942
8-(1-methylcyclohexyl)-6-methylsulfanyl-3-propyl-7H-purin-2-one
CID 22239960
8-cyclopentyl-3-ethyl-6-methylsulfanyl-7H-purin-2-one
CID 22240006
1,3-dipropyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one
CID 22402384
6-methylsulfanyl-3-propyl-8-(2-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one
CID 140369137

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one?
The IUPAC name of 6-methylsulfanyl-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one (CID 18388038) is 6-methylsulfanyl-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one.
What is the SMILES notation for 6-methylsulfanyl-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one?
The canonical SMILES for 6-methylsulfanyl-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one is CCCn1c(=O)nc(SC)c2[nH]c(C34CC5CC(CC3C5)C4)nc21.
What is the InChIKey of 6-methylsulfanyl-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one?
The InChIKey is YGUJIQDYKUIALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-3-4-22-14-13(15(24-2)21-17(22)23)19-16(20-14)18-8-10-5-11(9-18)7-12(18)6-10/h10-12H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 6-methylsulfanyl-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one?
6-methylsulfanyl-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one has a molecular weight of 344.48 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-3-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one is sourced from PubChem (CID 18388038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).