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

C17H22N4OS — CID 22402379

IUPAC3-propyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one
SMILESCCCn1c(=O)[nH]c(=S)c2[nH]c(C34CC5CC(CC3C5)C4)nc21
InChIInChI=1S/C17H22N4OS/c1-2-3-21-13-12(14(23)20-16(21)22)18-15(19-13)17-7-9-4-10(8-17)6-11(17)5-9/h9-11H,2-8H2,1H3,(H,18,19)(H,20,22,23)
InChIKeyNJYWMDIZPKZHCP-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.27
Rot. Bonds3

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

3-propyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one (PubChem CID 22402379) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 3-propyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one.

Molecular Properties

Compound Name3-propyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one
PubChem CID22402379
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name3-propyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one
SMILESCCCn1c(=O)[nH]c(=S)c2[nH]c(C34CC5CC(CC3C5)C4)nc21
InChIInChI=1S/C17H22N4OS/c1-2-3-21-13-12(14(23)20-16(21)22)18-15(19-13)17-7-9-4-10(8-17)6-11(17)5-9/h9-11H,2-8H2,1H3,(H,18,19)(H,20,22,23)
InChIKeyNJYWMDIZPKZHCP-UHFFFAOYSA-N
XLogP3.27
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one?
The IUPAC name of 3-propyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one (CID 22402379) is 3-propyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one.
What is the SMILES notation for 3-propyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one?
The canonical SMILES for 3-propyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one is CCCn1c(=O)[nH]c(=S)c2[nH]c(C34CC5CC(CC3C5)C4)nc21.
What is the InChIKey of 3-propyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one?
The InChIKey is NJYWMDIZPKZHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-2-3-21-13-12(14(23)20-16(21)22)18-15(19-13)17-7-9-4-10(8-17)6-11(17)5-9/h9-11H,2-8H2,1H3,(H,18,19)(H,20,22,23).
What are the key properties of 3-propyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one?
3-propyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one has a molecular weight of 330.46 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-6-sulfanylidene-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purin-2-one is sourced from PubChem (CID 22402379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).