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

C15H18N4OS — CID 12047650

IUPAC6-methylsulfanyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurin-2-one
SMILESCSc1nc(=O)[nH]c2nc(C34CC5CC(CC3C5)C4)[nH]c12
InChIInChI=1S/C15H18N4OS/c1-21-12-10-11(18-14(20)19-12)17-13(16-10)15-5-7-2-8(6-15)4-9(15)3-7/h7-9H,2-6H2,1H3,(H2,16,17,18,19,20)
InChIKeyFKUDXZHNCNKTBN-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.45
Rot. Bonds2

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

6-methylsulfanyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurin-2-one (PubChem CID 12047650) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 6-methylsulfanyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurin-2-one.

Molecular Properties

Compound Name6-methylsulfanyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurin-2-one
PubChem CID12047650
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name6-methylsulfanyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurin-2-one
SMILESCSc1nc(=O)[nH]c2nc(C34CC5CC(CC3C5)C4)[nH]c12
InChIInChI=1S/C15H18N4OS/c1-21-12-10-11(18-14(20)19-12)17-13(16-10)15-5-7-2-8(6-15)4-9(15)3-7/h7-9H,2-6H2,1H3,(H2,16,17,18,19,20)
InChIKeyFKUDXZHNCNKTBN-UHFFFAOYSA-N
XLogP2.45
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurin-2-one?
The IUPAC name of 6-methylsulfanyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurin-2-one (CID 12047650) is 6-methylsulfanyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurin-2-one.
What is the SMILES notation for 6-methylsulfanyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurin-2-one?
The canonical SMILES for 6-methylsulfanyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurin-2-one is CSc1nc(=O)[nH]c2nc(C34CC5CC(CC3C5)C4)[nH]c12.
What is the InChIKey of 6-methylsulfanyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurin-2-one?
The InChIKey is FKUDXZHNCNKTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-21-12-10-11(18-14(20)19-12)17-13(16-10)15-5-7-2-8(6-15)4-9(15)3-7/h7-9H,2-6H2,1H3,(H2,16,17,18,19,20).
What are the key properties of 6-methylsulfanyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurin-2-one?
6-methylsulfanyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurin-2-one has a molecular weight of 302.40 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-3,7-dihydropurin-2-one is sourced from PubChem (CID 12047650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).